2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine

C11H13ClF2N4O2 — CID 87368372

IUPAC2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine
SMILESCC(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H13ClF2N4O2/c1-11(13,14)6-17(7-3-2-4-7)9-8(18(19)20)5-15-10(12)16-9/h5,7H,2-4,6H2,1H3
InChIKeyCZVIHWRKINTLQU-UHFFFAOYSA-N
MW306.70 g/mol
LogP3.05
Rot. Bonds5

About 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine

2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine (PubChem CID 87368372) has the molecular formula C11H13ClF2N4O2 and a molecular weight of 306.70 g/mol. Its IUPAC name is 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine
PubChem CID87368372
Molecular FormulaC11H13ClF2N4O2
Molecular Weight306.70 g/mol
Exact Mass306.07
IUPAC Name2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine
SMILESCC(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C11H13ClF2N4O2/c1-11(13,14)6-17(7-3-2-4-7)9-8(18(19)20)5-15-10(12)16-9/h5,7H,2-4,6H2,1H3
InChIKeyCZVIHWRKINTLQU-UHFFFAOYSA-N
XLogP3.05
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine (CID 87368372) is 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine is CC(F)(F)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine?
The InChIKey is CZVIHWRKINTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N4O2/c1-11(13,14)6-17(7-3-2-4-7)9-8(18(19)20)5-15-10(12)16-9/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine?
2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine has a molecular weight of 306.70 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclobutyl-N-(2,2-difluoropropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 87368372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).