6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C67H69BCl3N19O5 — CID 158255110

IUPAC6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESClc1cc(Cl)nc(N2CCOCC2)n1.Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(N)cc1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2.C8H9Cl2N3O.C7H6N2/c1-24-17-4-6-18(7-5-17)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-8-19-21(13-16)29(2)15-25-19;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)10-6-7-11-12(8-10)17(5)9-16-11;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13;1-9-7-4-2-6(8)3-5-7/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3;5H,1-4H2;2-5H,8H2
InChIKeyGHEOCWGNFNUUOY-UHFFFAOYSA-N
MW1337.59 g/mol
LogP12.73
Rot. Bonds9

About 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 158255110) has the molecular formula C67H69BCl3N19O5 and a molecular weight of 1337.59 g/mol. Its IUPAC name is 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID158255110
Molecular FormulaC67H69BCl3N19O5
Molecular Weight1337.59 g/mol
Exact Mass1335.49
IUPAC Name6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESClc1cc(Cl)nc(N2CCOCC2)n1.Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(N)cc1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2.C8H9Cl2N3O.C7H6N2/c1-24-17-4-6-18(7-5-17)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-8-19-21(13-16)29(2)15-25-19;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)10-6-7-11-12(8-10)17(5)9-16-11;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13;1-9-7-4-2-6(8)3-5-7/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3;5H,1-4H2;2-5H,8H2
InChIKeyGHEOCWGNFNUUOY-UHFFFAOYSA-N
XLogP12.73
TPSA232.01 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.59
LogP ≤ 512.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Related Compounds

(3R)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrimidin-2-amine;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164967087
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
CID 121272170
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine
CID 121272171
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
CID 121272219
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
CID 121272220
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine
CID 121272224
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
CID 121272374
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
CID 121272375
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[1-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
CID 121272377
N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 138620733
2,6-Dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 157218977
N-(4-aminophenyl)methanesulfonamide;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanesulfonyl chloride;N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]methanesulfonamide;4-nitroaniline;N-(4-nitrophenyl)methanesulfonamide
CID 157272709

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 158255110) is 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Clc1cc(Cl)nc(N2CCOCC2)n1.Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.[C-]#[N+]c1ccc(N)cc1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1.[C-]#[N+]c1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is GHEOCWGNFNUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O.C15H14ClN5O.C14H19BN2O2.C8H9Cl2N3O.C7H6N2/c1-24-17-4-6-18(7-5-17)26-22-14-20(27-23(28-22)30-9-11-31-12-10-30)16-3-8-19-21(13-16)29(2)15-25-19;1-17-11-2-4-12(5-3-11)18-14-10-13(16)19-15(20-14)21-6-8-22-9-7-21;1-13(2)14(3,4)19-15(18-13)10-6-7-11-12(8-10)17(5)9-16-11;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13;1-9-7-4-2-6(8)3-5-7/h3-8,13-15H,9-12H2,2H3,(H,26,27,28);2-5,10H,6-9H2,(H,18,19,20);6-9H,1-5H3;5H,1-4H2;2-5H,8H2.
What are the key properties of 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1337.59 g/mol, XLogP of 12.73, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 158255110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).