2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H14ClFN4O2 — CID 135918790

IUPAC2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C14H14ClFN4O2/c15-10-4-8(16)3-7(12(10)21)5-20-2-1-11-9(6-20)13(22)19-14(17)18-11/h3-4,21H,1-2,5-6H2,(H3,17,18,19,22)
InChIKeyYCNPGDOLLNRAMM-UHFFFAOYSA-N
MW324.74 g/mol
LogP1.41
Rot. Bonds2

About 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918790) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918790
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Name2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C14H14ClFN4O2/c15-10-4-8(16)3-7(12(10)21)5-20-2-1-11-9(6-20)13(22)19-14(17)18-11/h3-4,21H,1-2,5-6H2,(H3,17,18,19,22)
InChIKeyYCNPGDOLLNRAMM-UHFFFAOYSA-N
XLogP1.41
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918801
2-amino-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918610
2-amino-6-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919807
2-amino-6-[(2,4-dihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916973
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
2-amino-6-[(2,6-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917253
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
2-amino-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917853
2-amino-6-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917773
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865497
2-amino-6-[(6-chloro-7-methyl-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862737
2-amino-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920106

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918790) is 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2.
What is the InChIKey of 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YCNPGDOLLNRAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c15-10-4-8(16)3-7(12(10)21)5-20-2-1-11-9(6-20)13(22)19-14(17)18-11/h3-4,21H,1-2,5-6H2,(H3,17,18,19,22).
What are the key properties of 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 324.74 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).