6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine

C22H32N6O2 — CID 68800348

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H32N6O2/c23-15-18-11-9-17(10-12-18)14-19-20(28(29)30)21(24)27-22(26-19)25-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15,23H2,(H3,24,25,26,27)
InChIKeyUMDPGEWJHZSEHB-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.71
Rot. Bonds10

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine (PubChem CID 68800348) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine
PubChem CID68800348
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H32N6O2/c23-15-18-11-9-17(10-12-18)14-19-20(28(29)30)21(24)27-22(26-19)25-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15,23H2,(H3,24,25,26,27)
InChIKeyUMDPGEWJHZSEHB-UHFFFAOYSA-N
XLogP3.71
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine (CID 68800348) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine?
The InChIKey is UMDPGEWJHZSEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c23-15-18-11-9-17(10-12-18)14-19-20(28(29)30)21(24)27-22(26-19)25-13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15,23H2,(H3,24,25,26,27).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine has a molecular weight of 412.54 g/mol, XLogP of 3.71, 10 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]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68800348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).