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

C16H22ClN5O — CID 135862053

IUPAC2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)n1
InChIInChI=1S/C16H22ClN5O/c1-16(2,3)15-18-12-5-6-22(7-10(12)14(23)19-15)9-13-11(17)8-21(4)20-13/h8H,5-7,9H2,1-4H3,(H,18,19,23)
InChIKeyRUMGPVOTVJHUME-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.01
Rot. Bonds2

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

2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862053) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862053
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(Cl)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)n1
InChIInChI=1S/C16H22ClN5O/c1-16(2,3)15-18-12-5-6-22(7-10(12)14(23)19-15)9-13-11(17)8-21(4)20-13/h8H,5-7,9H2,1-4H3,(H,18,19,23)
InChIKeyRUMGPVOTVJHUME-UHFFFAOYSA-N
XLogP2.01
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862054
6-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862474
6-[(1-Ethyl-3-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943542
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
7-[(1,3-Dimethylpyrazol-4-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136816506
2-Tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861853
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862050
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862051
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862052
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862056
2-Amino-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862057

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862053) is 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(Cl)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)n1.
What is the InChIKey of 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RUMGPVOTVJHUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-16(2,3)15-18-12-5-6-22(7-10(12)14(23)19-15)9-13-11(17)8-21(4)20-13/h8H,5-7,9H2,1-4H3,(H,18,19,23).
What are the key properties of 2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 335.84 g/mol, XLogP of 2.01, 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-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).