4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C20H27ClN6O2 — CID 90816595

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1Cc1nc(N)nc(NCC2CCC(CN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27ClN6O2/c1-12-15(3-2-4-16(12)21)9-17-18(27(28)29)19(26-20(23)25-17)24-11-14-7-5-13(10-22)6-8-14/h2-4,13-14H,5-11,22H2,1H3,(H3,23,24,25,26)
InChIKeyUDIQTHDSIOZLIW-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.70
Rot. Bonds7

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 90816595) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID90816595
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1Cc1nc(N)nc(NCC2CCC(CN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27ClN6O2/c1-12-15(3-2-4-16(12)21)9-17-18(27(28)29)19(26-20(23)25-17)24-11-14-7-5-13(10-22)6-8-14/h2-4,13-14H,5-11,22H2,1H3,(H3,23,24,25,26)
InChIKeyUDIQTHDSIOZLIW-UHFFFAOYSA-N
XLogP3.70
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.70
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-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(2-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798781
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798660
6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798682
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69058129
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68799270
6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91075958
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
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 68802352
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69061239
6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 69056866
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 90816595) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1c(Cl)cccc1Cc1nc(N)nc(NCC2CCC(CN)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is UDIQTHDSIOZLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-12-15(3-2-4-16(12)21)9-17-18(27(28)29)19(26-20(23)25-17)24-11-14-7-5-13(10-22)6-8-14/h2-4,13-14H,5-11,22H2,1H3,(H3,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 418.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 90816595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).