2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine

C18H23ClN6O2 — CID 21080822

IUPAC2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)C1CCCCC1Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN6O2/c1-24(2)15-6-4-3-5-14(15)22-17-16(25(26)27)11-20-18(23-17)21-13-9-7-12(19)8-10-13/h7-11,14-15H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyXHLARWYYGNDGBB-UHFFFAOYSA-N
MW390.88 g/mol
LogP4.07
Rot. Bonds6

About 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 21080822) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
PubChem CID21080822
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)C1CCCCC1Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN6O2/c1-24(2)15-6-4-3-5-14(15)22-17-16(25(26)27)11-20-18(23-17)21-13-9-7-12(19)8-10-13/h7-11,14-15H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyXHLARWYYGNDGBB-UHFFFAOYSA-N
XLogP4.07
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 54586356
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 91900303
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine (CID 21080822) is 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine is CN(C)C1CCCCC1Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is XHLARWYYGNDGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-24(2)15-6-4-3-5-14(15)22-17-16(25(26)27)11-20-18(23-17)21-13-9-7-12(19)8-10-13/h7-11,14-15H,3-6H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 390.88 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21080822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).