4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine

C18H32N6O2 — CID 52946996

IUPAC4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])c(NC2CCCC2)n1
InChIInChI=1S/C18H32N6O2/c1-4-23(5-2)12-8-9-14(3)20-18-19-13-16(24(25)26)17(22-18)21-15-10-6-7-11-15/h13-15H,4-12H2,1-3H3,(H2,19,20,21,22)
InChIKeyFBGAQQMORSUXBQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.66
Rot. Bonds11

About 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine

4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 52946996) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID52946996
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])c(NC2CCCC2)n1
InChIInChI=1S/C18H32N6O2/c1-4-23(5-2)12-8-9-14(3)20-18-19-13-16(24(25)26)17(22-18)21-15-10-6-7-11-15/h13-15H,4-12H2,1-3H3,(H2,19,20,21,22)
InChIKeyFBGAQQMORSUXBQ-UHFFFAOYSA-N
XLogP3.66
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.66
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-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine (CID 52946996) is 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine is CCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])c(NC2CCCC2)n1.
What is the InChIKey of 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is FBGAQQMORSUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-4-23(5-2)12-8-9-14(3)20-18-19-13-16(24(25)26)17(22-18)21-15-10-6-7-11-15/h13-15H,4-12H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine?
4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 364.49 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52946996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).