4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

C14H22N6O2 — CID 3807592

IUPAC4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1nc(N2CCCC2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N6O2/c15-12-11(20(21)22)13(16-10-6-2-1-3-7-10)18-14(17-12)19-8-4-5-9-19/h10H,1-9H2,(H3,15,16,17,18)
InChIKeyOSPGYHAVNOQWOL-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.31
Rot. Bonds4

About 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (PubChem CID 3807592) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
PubChem CID3807592
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESNc1nc(N2CCCC2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N6O2/c15-12-11(20(21)22)13(16-10-6-2-1-3-7-10)18-14(17-12)19-8-4-5-9-19/h10H,1-9H2,(H3,15,16,17,18)
InChIKeyOSPGYHAVNOQWOL-UHFFFAOYSA-N
XLogP2.31
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (CID 3807592) is 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is Nc1nc(N2CCCC2)nc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The InChIKey is OSPGYHAVNOQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c15-12-11(20(21)22)13(16-10-6-2-1-3-7-10)18-14(17-12)19-8-4-5-9-19/h10H,1-9H2,(H3,15,16,17,18).
What are the key properties of 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 306.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 3807592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).