2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C13H13FN4O — CID 136965807

IUPAC2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(F)c2)nc2c1CNCC2
InChIInChI=1S/C13H13FN4O/c14-8-2-1-3-9(6-8)16-13-17-11-4-5-15-7-10(11)12(19)18-13/h1-3,6,15H,4-5,7H2,(H2,16,17,18,19)
InChIKeyXCKWZJGKJTTXDV-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.30
Rot. Bonds2

About 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136965807) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136965807
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(F)c2)nc2c1CNCC2
InChIInChI=1S/C13H13FN4O/c14-8-2-1-3-9(6-8)16-13-17-11-4-5-15-7-10(11)12(19)18-13/h1-3,6,15H,4-5,7H2,(H2,16,17,18,19)
InChIKeyXCKWZJGKJTTXDV-UHFFFAOYSA-N
XLogP1.30
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856
2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611937
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
2-[3-(dimethylamino)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136780088
2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965768
2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965770
N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102304
2-(3-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612035
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
2-(5-fluoro-2-methylanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741463
2-(3-fluoro-4-methoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741489
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136965807) is 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(Nc2cccc(F)c2)nc2c1CNCC2.
What is the InChIKey of 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XCKWZJGKJTTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c14-8-2-1-3-9(6-8)16-13-17-11-4-5-15-7-10(11)12(19)18-13/h1-3,6,15H,4-5,7H2,(H2,16,17,18,19).
What are the key properties of 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 260.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136965807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).