[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol

C19H23BrClN5O3 — CID 69151135

IUPAC[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc(NCc2cccc(Br)c2Cl)nc1NCC1CCC(CO)CC1
InChIInChI=1S/C19H23BrClN5O3/c20-15-3-1-2-14(17(15)21)9-23-19-24-10-16(26(28)29)18(25-19)22-8-12-4-6-13(11-27)7-5-12/h1-3,10,12-13,27H,4-9,11H2,(H2,22,23,24,25)
InChIKeyFSYPJKFXAQOCOG-UHFFFAOYSA-N
MW484.78 g/mol
LogP4.62
Rot. Bonds8

About [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol

[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol (PubChem CID 69151135) has the molecular formula C19H23BrClN5O3 and a molecular weight of 484.78 g/mol. Its IUPAC name is [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
PubChem CID69151135
Molecular FormulaC19H23BrClN5O3
Molecular Weight484.78 g/mol
Exact Mass483.07
IUPAC Name[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc(NCc2cccc(Br)c2Cl)nc1NCC1CCC(CO)CC1
InChIInChI=1S/C19H23BrClN5O3/c20-15-3-1-2-14(17(15)21)9-23-19-24-10-16(26(28)29)18(25-19)22-8-12-4-6-13(11-27)7-5-12/h1-3,10,12-13,27H,4-9,11H2,(H2,22,23,24,25)
InChIKeyFSYPJKFXAQOCOG-UHFFFAOYSA-N
XLogP4.62
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.78
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol with MolForge

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Related Compounds

[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 150862296
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564
6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 87924211
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
CID 140540666
tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69063737
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The IUPAC name of [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol (CID 69151135) is [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol is O=[N+]([O-])c1cnc(NCc2cccc(Br)c2Cl)nc1NCC1CCC(CO)CC1.
What is the InChIKey of [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
The InChIKey is FSYPJKFXAQOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClN5O3/c20-15-3-1-2-14(17(15)21)9-23-19-24-10-16(26(28)29)18(25-19)22-8-12-4-6-13(11-27)7-5-12/h1-3,10,12-13,27H,4-9,11H2,(H2,22,23,24,25).
What are the key properties of [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol?
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol has a molecular weight of 484.78 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 69151135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).