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

C19H32N6O2 — CID 68799853

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCC3CCCCC3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H32N6O2/c20-11-14-8-6-13(7-9-14)10-16-17(25(26)27)18(21)24-19(23-16)22-12-15-4-2-1-3-5-15/h13-15H,1-12,20H2,(H3,21,22,23,24)
InChIKeyTUPGRHJLJGYKPA-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.27
Rot. Bonds7

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

6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 68799853) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID68799853
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCC3CCCCC3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H32N6O2/c20-11-14-8-6-13(7-9-14)10-16-17(25(26)27)18(21)24-19(23-16)22-12-15-4-2-1-3-5-15/h13-15H,1-12,20H2,(H3,21,22,23,24)
InChIKeyTUPGRHJLJGYKPA-UHFFFAOYSA-N
XLogP3.27
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine (CID 68799853) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCC3CCCCC3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is TUPGRHJLJGYKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c20-11-14-8-6-13(7-9-14)10-16-17(25(26)27)18(21)24-19(23-16)22-12-15-4-2-1-3-5-15/h13-15H,1-12,20H2,(H3,21,22,23,24).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 376.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(cyclohexylmethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68799853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).