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

C18H21ClFN3O2 — CID 135865503

IUPAC2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)cc(Cl)c1O)C2
InChIInChI=1S/C18H21ClFN3O2/c1-18(2,3)17-21-14-9-23(5-4-12(14)16(25)22-17)8-10-6-11(20)7-13(19)15(10)24/h6-7,24H,4-5,8-9H2,1-3H3,(H,21,22,25)
InChIKeyKVDUCDSUDGVNKX-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.12
Rot. Bonds2

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

2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865503) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865503
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)cc(Cl)c1O)C2
InChIInChI=1S/C18H21ClFN3O2/c1-18(2,3)17-21-14-9-23(5-4-12(14)16(25)22-17)8-10-6-11(20)7-13(19)15(10)24/h6-7,24H,4-5,8-9H2,1-3H3,(H,21,22,25)
InChIKeyKVDUCDSUDGVNKX-UHFFFAOYSA-N
XLogP3.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.12
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-(5-Chloro-2-hydroxyphenyl)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135448226
2-(3-Chloro-2-hydroxyphenyl)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135519381
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864186
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865157
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865164
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865417
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865475
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865477

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865503) is 2-tert-butyl-7-[(3-chloro-5-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-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-[(3-chloro-5-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(Cc1cc(F)cc(Cl)c1O)C2.
What is the InChIKey of 2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KVDUCDSUDGVNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-18(2,3)17-21-14-9-23(5-4-12(14)16(25)22-17)8-10-6-11(20)7-13(19)15(10)24/h6-7,24H,4-5,8-9H2,1-3H3,(H,21,22,25).
What are the key properties of 2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 365.84 g/mol, XLogP of 3.12, 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-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).