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

C19H27N7O2 — CID 68798660

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(N)nc(Cc3cccc(N)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N7O2/c20-10-12-4-6-13(7-5-12)11-23-18-17(26(27)28)16(24-19(22)25-18)9-14-2-1-3-15(21)8-14/h1-3,8,12-13H,4-7,9-11,20-21H2,(H3,22,23,24,25)
InChIKeyUKMKYKKQXKEMKJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.32
Rot. Bonds7

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68798660) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68798660
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(N)nc(Cc3cccc(N)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N7O2/c20-10-12-4-6-13(7-5-12)11-23-18-17(26(27)28)16(24-19(22)25-18)9-14-2-1-3-15(21)8-14/h1-3,8,12-13H,4-7,9-11,20-21H2,(H3,22,23,24,25)
InChIKeyUKMKYKKQXKEMKJ-UHFFFAOYSA-N
XLogP2.32
TPSA159.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 68798660) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(N)nc(Cc3cccc(N)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is UKMKYKKQXKEMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c20-10-12-4-6-13(7-5-12)11-23-18-17(26(27)28)16(24-19(22)25-18)9-14-2-1-3-15(21)8-14/h1-3,8,12-13H,4-7,9-11,20-21H2,(H3,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 385.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68798660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).