2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde

C55H37Cl4F8N15O10 — CID 159594599

IUPAC2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C22H21F3N6O2.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);1-5H;1-5H;1-5H;1H
InChIKeyMKRDKLHZQZRPHP-UHFFFAOYSA-N
MW1361.79 g/mol
LogP13.21
Rot. Bonds14

About 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde

2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde (PubChem CID 159594599) has the molecular formula C55H37Cl4F8N15O10 and a molecular weight of 1361.79 g/mol. Its IUPAC name is 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde
PubChem CID159594599
Molecular FormulaC55H37Cl4F8N15O10
Molecular Weight1361.79 g/mol
Exact Mass1359.15
IUPAC Name2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1
InChIInChI=1S/C22H21F3N6O2.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);1-5H;1-5H;1-5H;1H
InChIKeyMKRDKLHZQZRPHP-UHFFFAOYSA-N
XLogP13.21
TPSA328.33 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.79
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde with MolForge

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Related Compounds

Bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone)
CID 157296901
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;1-[3-(trifluoromethyl)phenyl]ethanamine;1-[3-(trifluoromethyl)phenyl]ethanone
CID 158093629
4-[(3-aminophenyl)-difluoromethyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde;prop-2-enoyl chloride
CID 158699984
2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid
CID 158859879
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;3-(trifluoromethyl)benzamide;1-[3-(trifluoromethyl)phenyl]ethanone
CID 161792599
2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine
CID 160982414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde?
The IUPAC name of 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde (CID 159594599) is 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde.
What is the SMILES notation for 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde?
The canonical SMILES for 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde is CN1CCN(c2ccc(Nc3ncc(F)c(C(F)(F)c4cccc([N+](=O)[O-])c4)n3)cc2)CC1.Fc1cnc(Cl)nc1Cl.O=C(c1cccc([N+](=O)[O-])c1)c1nc(Cl)ncc1F.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(F)(F)c2nc(Cl)ncc2F)c1.
What is the InChIKey of 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde?
The InChIKey is MKRDKLHZQZRPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C11H5ClF3N3O2.C11H5ClFN3O3.C7H5NO3.C4HCl2FN2/c1-29-9-11-30(12-10-29)17-7-5-16(6-8-17)27-21-26-14-19(23)20(28-21)22(24,25)15-3-2-4-18(13-15)31(32)33;12-10-16-5-8(13)9(17-10)11(14,15)6-2-1-3-7(4-6)18(19)20;12-11-14-5-8(13)9(15-11)10(17)6-2-1-3-7(4-6)16(18)19;9-5-6-2-1-3-7(4-6)8(10)11;5-3-2(7)1-8-4(6)9-3/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);1-5H;1-5H;1-5H;1H.
What are the key properties of 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde?
2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde has a molecular weight of 1361.79 g/mol, XLogP of 13.21, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[difluoro-(3-nitrophenyl)methyl]-5-fluoropyrimidine;(2-chloro-5-fluoropyrimidin-4-yl)-(3-nitrophenyl)methanone;2,4-dichloro-5-fluoropyrimidine;4-[difluoro-(3-nitrophenyl)methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;3-nitrobenzaldehyde is sourced from PubChem (CID 159594599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).