2-fluoro-N-pent-4-ynylpyrimidin-4-amine

C9H10FN3 — CID 164645331

IUPAC2-fluoro-N-pent-4-ynylpyrimidin-4-amine
SMILESC#CCCCNc1ccnc(F)n1
InChIInChI=1S/C9H10FN3/c1-2-3-4-6-11-8-5-7-12-9(10)13-8/h1,5,7H,3-4,6H2,(H,11,12,13)
InChIKeyKCDUCQOORWQCGZ-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.44
Rot. Bonds4

About 2-fluoro-N-pent-4-ynylpyrimidin-4-amine

2-fluoro-N-pent-4-ynylpyrimidin-4-amine (PubChem CID 164645331) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-fluoro-N-pent-4-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name2-fluoro-N-pent-4-ynylpyrimidin-4-amine
PubChem CID164645331
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name2-fluoro-N-pent-4-ynylpyrimidin-4-amine
SMILESC#CCCCNc1ccnc(F)n1
InChIInChI=1S/C9H10FN3/c1-2-3-4-6-11-8-5-7-12-9(10)13-8/h1,5,7H,3-4,6H2,(H,11,12,13)
InChIKeyKCDUCQOORWQCGZ-UHFFFAOYSA-N
XLogP1.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-pent-4-ynylpyridin-2-amine
CID 103704473
N-pent-4-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 103704497
N-[2-[(2-fluoropyrimidin-4-yl)amino]ethyl]acetamide
CID 164645422
5-bromo-N-pent-4-ynylpyridin-2-amine
CID 103704439
6-ethoxy-N-hex-5-ynylpyridin-2-amine
CID 106214456
N-hex-5-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 113255994
N-pent-4-ynyl-3-(trifluoromethyl)pyridin-2-amine
CID 103704435
N-hex-5-ynylquinoxalin-2-amine
CID 113255983
3,5,6-trifluoro-N-pent-4-ynylpyridin-2-amine
CID 106223086
6-(hex-5-ynylamino)pyridine-2-carboxylic acid
CID 106213743
N,N-diethyl-4-(pent-4-ynylamino)pyridine-2-carboxamide
CID 106222471
3-fluoro-2-methyl-N-pent-4-ynylaniline
CID 115872054

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-pent-4-ynylpyrimidin-4-amine?
The IUPAC name of 2-fluoro-N-pent-4-ynylpyrimidin-4-amine (CID 164645331) is 2-fluoro-N-pent-4-ynylpyrimidin-4-amine.
What is the SMILES notation for 2-fluoro-N-pent-4-ynylpyrimidin-4-amine?
The canonical SMILES for 2-fluoro-N-pent-4-ynylpyrimidin-4-amine is C#CCCCNc1ccnc(F)n1.
What is the InChIKey of 2-fluoro-N-pent-4-ynylpyrimidin-4-amine?
The InChIKey is KCDUCQOORWQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3/c1-2-3-4-6-11-8-5-7-12-9(10)13-8/h1,5,7H,3-4,6H2,(H,11,12,13).
What are the key properties of 2-fluoro-N-pent-4-ynylpyrimidin-4-amine?
2-fluoro-N-pent-4-ynylpyrimidin-4-amine has a molecular weight of 179.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-pent-4-ynylpyrimidin-4-amine is sourced from PubChem (CID 164645331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).