N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine

C13H11FN4O2S — CID 134007604

IUPACN-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Sc2ccc(F)cc2)nc1NC1CC1
InChIInChI=1S/C13H11FN4O2S/c14-8-1-5-10(6-2-8)21-13-15-7-11(18(19)20)12(17-13)16-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,16,17)
InChIKeyQMLZBBGLGOMYQN-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.25
Rot. Bonds5

About N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine

N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 134007604) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID134007604
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC NameN-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Sc2ccc(F)cc2)nc1NC1CC1
InChIInChI=1S/C13H11FN4O2S/c14-8-1-5-10(6-2-8)21-13-15-7-11(18(19)20)12(17-13)16-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,16,17)
InChIKeyQMLZBBGLGOMYQN-UHFFFAOYSA-N
XLogP3.25
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 134007604) is N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Sc2ccc(F)cc2)nc1NC1CC1.
What is the InChIKey of N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is QMLZBBGLGOMYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-8-1-5-10(6-2-8)21-13-15-7-11(18(19)20)12(17-13)16-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,16,17).
What are the key properties of N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 306.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 134007604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).