7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C14H21N3O2 — CID 164640445

IUPAC7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H](C(=O)N1CCc2c(nc[nH]c2=O)C1)C(C)(C)C
InChIInChI=1S/C14H21N3O2/c1-9(14(2,3)4)13(19)17-6-5-10-11(7-17)15-8-16-12(10)18/h8-9H,5-7H2,1-4H3,(H,15,16,18)/t9-/m1/s1
InChIKeyZJCYGWZJBLMNOF-SECBINFHSA-N
MW263.34 g/mol
LogP1.34
Rot. Bonds1

About 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 164640445) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID164640445
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@H](C(=O)N1CCc2c(nc[nH]c2=O)C1)C(C)(C)C
InChIInChI=1S/C14H21N3O2/c1-9(14(2,3)4)13(19)17-6-5-10-11(7-17)15-8-16-12(10)18/h8-9H,5-7H2,1-4H3,(H,15,16,18)/t9-/m1/s1
InChIKeyZJCYGWZJBLMNOF-SECBINFHSA-N
XLogP1.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

7-acetyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 136380778
tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 135741723
3-methyl-3H,4H,5H,6H,7H,8H-pyrido(3,4-d)pyrimidin-4-one dihydrochloride
CID 86775360
3-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
CID 75480674
7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136100565
7-[3,3-Dimethyl-2-(trifluoromethyl)cyclobutanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155955810
3-Tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83883373
2-Tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135996691
8-methyl-4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester
CID 136158780
7-Methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136162888
7-Propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136327562
4-Oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 136392040

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 164640445) is 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H](C(=O)N1CCc2c(nc[nH]c2=O)C1)C(C)(C)C.
What is the InChIKey of 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZJCYGWZJBLMNOF-SECBINFHSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(14(2,3)4)13(19)17-6-5-10-11(7-17)15-8-16-12(10)18/h8-9H,5-7H2,1-4H3,(H,15,16,18)/t9-/m1/s1.
What are the key properties of 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 263.34 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,3,3-trimethylbutanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 164640445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).