4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine

C21H28N6O2 — CID 10250159

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26)
InChIKeyXAXGLQAEDIVRSJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.66
Rot. Bonds8

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine (PubChem CID 10250159) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
PubChem CID10250159
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26)
InChIKeyXAXGLQAEDIVRSJ-UHFFFAOYSA-N
XLogP3.66
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.66
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 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine (CID 10250159) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The InChIKey is XAXGLQAEDIVRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine has a molecular weight of 396.50 g/mol, XLogP of 3.66, 8 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]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10250159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).