2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine

C9H9ClF2N4O2 — CID 171476648

IUPAC2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NC1CCC(F)(F)C1
InChIInChI=1S/C9H9ClF2N4O2/c10-8-13-4-6(16(17)18)7(15-8)14-5-1-2-9(11,12)3-5/h4-5H,1-3H2,(H,13,14,15)
InChIKeyQMZVMPOQDAJNNJ-UHFFFAOYSA-N
MW278.65 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine

2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine (PubChem CID 171476648) has the molecular formula C9H9ClF2N4O2 and a molecular weight of 278.65 g/mol. Its IUPAC name is 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine
PubChem CID171476648
Molecular FormulaC9H9ClF2N4O2
Molecular Weight278.65 g/mol
Exact Mass278.04
IUPAC Name2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NC1CCC(F)(F)C1
InChIInChI=1S/C9H9ClF2N4O2/c10-8-13-4-6(16(17)18)7(15-8)14-5-1-2-9(11,12)3-5/h4-5H,1-3H2,(H,13,14,15)
InChIKeyQMZVMPOQDAJNNJ-UHFFFAOYSA-N
XLogP2.64
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Related Compounds

2-Chloro-5-nitropyrimidin-4-amine
CID 74716
2-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 7147232
4-(Azepan-1-yl)-5-nitropyrimidin-2-amine
CID 3467954
2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 7147253
4-N-butyl-5-nitropyrimidine-2,4-diamine
CID 257356
2-N-butyl-4-N-cyclopentyl-5-nitropyrimidine-2,4-diamine
CID 52940591
4-N-cyclopentyl-2-N-[5-(diethylamino)pentan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 52946996
2-chloro-N-cyclohexyl-5-nitropyrimidin-4-amine
CID 7147236
2-chloro-N-(4,4-difluorocyclohexyl)-5-nitropyrimidin-4-amine
CID 178318601
4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 4181236
2-(Dimethylamino)-5-(nitro)-4-(methylamino)pyrimidine
CID 4606221
N-butyl-5-nitropyrimidin-2-amine
CID 61146570

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine (CID 171476648) is 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NC1CCC(F)(F)C1.
What is the InChIKey of 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine?
The InChIKey is QMZVMPOQDAJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N4O2/c10-8-13-4-6(16(17)18)7(15-8)14-5-1-2-9(11,12)3-5/h4-5H,1-3H2,(H,13,14,15).
What are the key properties of 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine?
2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine has a molecular weight of 278.65 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-difluorocyclopentyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 171476648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).