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

C13H13BrN4O — CID 117101892

IUPAC4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
SMILESO=c1nc(Nc2ccc(Br)cc2)c2c([nH]1)CNCC2
InChIInChI=1S/C13H13BrN4O/c14-8-1-3-9(4-2-8)16-12-10-5-6-15-7-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19)
InChIKeyHVIVGUWVUYJPOB-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.92
Rot. Bonds2

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

4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one (PubChem CID 117101892) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
PubChem CID117101892
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
SMILESO=c1nc(Nc2ccc(Br)cc2)c2c([nH]1)CNCC2
InChIInChI=1S/C13H13BrN4O/c14-8-1-3-9(4-2-8)16-12-10-5-6-15-7-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19)
InChIKeyHVIVGUWVUYJPOB-UHFFFAOYSA-N
XLogP1.92
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(3-hydroxyanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101906
4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102383
4-(4-chloroanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 117102112
4-(methylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83862595
4-(2-methoxyanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101919
4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102417
4-(4-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 115144905
N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101439
4-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83847337
2-N-(4-bromophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101061
2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965768
4-piperazin-1-yl-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101883

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one?
The IUPAC name of 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one (CID 117101892) is 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one?
The canonical SMILES for 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one is O=c1nc(Nc2ccc(Br)cc2)c2c([nH]1)CNCC2.
What is the InChIKey of 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one?
The InChIKey is HVIVGUWVUYJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-8-1-3-9(4-2-8)16-12-10-5-6-15-7-11(10)17-13(19)18-12/h1-4,15H,5-7H2,(H2,16,17,18,19).
What are the key properties of 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one?
4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one has a molecular weight of 321.18 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 117101892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).