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

C18H22FN3O2 — CID 135865742

IUPAC2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)17-20-14-10-22(8-7-12(14)16(24)21-17)9-11-5-4-6-13(19)15(11)23/h4-6,23H,7-10H2,1-3H3,(H,20,21,24)
InChIKeyYWWOZBRVBZXLOI-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.47
Rot. Bonds2

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

2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865742) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865742
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)17-20-14-10-22(8-7-12(14)16(24)21-17)9-11-5-4-6-13(19)15(11)23/h4-6,23H,7-10H2,1-3H3,(H,20,21,24)
InChIKeyYWWOZBRVBZXLOI-UHFFFAOYSA-N
XLogP2.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135515453
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
CID 136334632
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-5-propyl-3H-pyrimidin-4-one
CID 135423282
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5-isopropyl-6-methyl-3H-pyrimidin-4-one
CID 135430131
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
5-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135442372
3-[2-(2-fluoro-phenyl)ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135483641
2-(2-Hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135494510

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865742) is 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2.
What is the InChIKey of 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YWWOZBRVBZXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,3)17-20-14-10-22(8-7-12(14)16(24)21-17)9-11-5-4-6-13(19)15(11)23/h4-6,23H,7-10H2,1-3H3,(H,20,21,24).
What are the key properties of 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 331.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).