tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole

C48H59Cl3N12O4S2 — CID 161281902

IUPACtert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Cc1nc(C)c(-c2nc(Cl)ncc2Cl)s1.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2Cl)s1
InChIInChI=1S/C24H29ClN6O2S.C15H23N3O2.C9H7Cl2N3S/c1-15-21(34-16(2)27-15)20-19(25)14-26-22(29-20)28-17-6-8-18(9-7-17)30-10-12-31(13-11-30)23(32)33-24(3,4)5;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-4-8(15-5(2)13-4)7-6(10)3-12-9(11)14-7/h6-9,14H,10-13H2,1-5H3,(H,26,28,29);4-7H,8-11,16H2,1-3H3;3H,1-2H3
InChIKeyVFEXMSBRQSZENH-UHFFFAOYSA-N
MW1038.57 g/mol
LogP11.52
Rot. Bonds6

About tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole

tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole (PubChem CID 161281902) has the molecular formula C48H59Cl3N12O4S2 and a molecular weight of 1038.57 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
PubChem CID161281902
Molecular FormulaC48H59Cl3N12O4S2
Molecular Weight1038.57 g/mol
Exact Mass1036.33
IUPAC Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Cc1nc(C)c(-c2nc(Cl)ncc2Cl)s1.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2Cl)s1
InChIInChI=1S/C24H29ClN6O2S.C15H23N3O2.C9H7Cl2N3S/c1-15-21(34-16(2)27-15)20-19(25)14-26-22(29-20)28-17-6-8-18(9-7-17)30-10-12-31(13-11-30)23(32)33-24(3,4)5;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-4-8(15-5(2)13-4)7-6(10)3-12-9(11)14-7/h6-9,14H,10-13H2,1-5H3,(H,26,28,29);4-7H,8-11,16H2,1-3H3;3H,1-2H3
InChIKeyVFEXMSBRQSZENH-UHFFFAOYSA-N
XLogP11.52
TPSA180.95 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.57
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate
CID 172570577
Tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 146303514
tert-butyl N-[4-(4-aminopiperidine-1-carbonyl)phenyl]carbamate;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
CID 157572121
2-Amino-8-ethyl-4-methyl-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate
CID 157821898
N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 158138439
(4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride
CID 159080069
tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 159209741
tert-butyl N-[(1R,3S)-3-aminocyclopentyl]carbamate;tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole
CID 160301122
tert-butyl N-[(1R,3S)-3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 160630199
N,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 160847517
Tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
CID 161144709
tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 161279737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole?
The IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole (CID 161281902) is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Cc1nc(C)c(-c2nc(Cl)ncc2Cl)s1.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2Cl)s1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole?
The InChIKey is VFEXMSBRQSZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2S.C15H23N3O2.C9H7Cl2N3S/c1-15-21(34-16(2)27-15)20-19(25)14-26-22(29-20)28-17-6-8-18(9-7-17)30-10-12-31(13-11-30)23(32)33-24(3,4)5;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-4-8(15-5(2)13-4)7-6(10)3-12-9(11)14-7/h6-9,14H,10-13H2,1-5H3,(H,26,28,29);4-7H,8-11,16H2,1-3H3;3H,1-2H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole?
tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole has a molecular weight of 1038.57 g/mol, XLogP of 11.52, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;5-(2,5-dichloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 161281902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).