2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H23N5O — CID 135942503

IUPAC2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15-18-13-5-6-21(10-12(13)14(22)19-15)9-11-7-17-20(4)8-11/h7-8H,5-6,9-10H2,1-4H3,(H,18,19,22)
InChIKeyKBCUYJDLMOKYBI-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.36
Rot. Bonds2

About 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942503) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942503
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15-18-13-5-6-21(10-12(13)14(22)19-15)9-11-7-17-20(4)8-11/h7-8H,5-6,9-10H2,1-4H3,(H,18,19,22)
InChIKeyKBCUYJDLMOKYBI-UHFFFAOYSA-N
XLogP1.36
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137049105
7-Methyl-2-[[1-(4-methylpyrazol-1-yl)propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53627362
7-(1-Ethylpyrazole-4-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707049
6-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862474
6-[(1-Methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942504
6-[(1-Ethyl-5-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943522
6-[(1-Ethyl-3-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943542
6-[(1-Ethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943562
6-[(3-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944322
6-[(5-Methyl-1-propylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944342
6-[(1-Propan-2-ylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946702
5-fluoro-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136228853

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942503) is 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1.
What is the InChIKey of 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KBCUYJDLMOKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(2,3)15-18-13-5-6-21(10-12(13)14(22)19-15)9-11-7-17-20(4)8-11/h7-8H,5-6,9-10H2,1-4H3,(H,18,19,22).
What are the key properties of 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 301.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(1-methylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).