4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one

C13H13ClN4O — CID 117102112

IUPAC4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(Nc2ccc(Cl)cc2)c2c([nH]1)CCNC2
InChIInChI=1S/C13H13ClN4O/c14-8-1-3-9(4-2-8)16-12-10-7-15-6-5-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19)
InChIKeyIFIGKMXVQCIPLD-UHFFFAOYSA-N
MW276.73 g/mol
LogP1.81
Rot. Bonds2

About 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one

4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 117102112) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID117102112
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(Nc2ccc(Cl)cc2)c2c([nH]1)CCNC2
InChIInChI=1S/C13H13ClN4O/c14-8-1-3-9(4-2-8)16-12-10-7-15-6-5-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19)
InChIKeyIFIGKMXVQCIPLD-UHFFFAOYSA-N
XLogP1.81
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 117102112) is 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(Nc2ccc(Cl)cc2)c2c([nH]1)CCNC2.
What is the InChIKey of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is IFIGKMXVQCIPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-8-1-3-9(4-2-8)16-12-10-7-15-6-5-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19).
What are the key properties of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 276.73 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 117102112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).