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

C15H20ClN5O — CID 135862073

IUPAC2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2
InChIInChI=1S/C15H20ClN5O/c1-15(2,3)14-18-11-4-5-21(7-9(11)13(22)19-14)8-12-10(16)6-17-20-12/h6H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,19,22)
InChIKeyCYSQIPHSTJNPLS-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.00
Rot. Bonds2

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

2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862073) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862073
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2
InChIInChI=1S/C15H20ClN5O/c1-15(2,3)14-18-11-4-5-21(7-9(11)13(22)19-14)8-12-10(16)6-17-20-12/h6H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,19,22)
InChIKeyCYSQIPHSTJNPLS-UHFFFAOYSA-N
XLogP2.00
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136183976
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862054
6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862074
7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50948555
7-methyl-2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 135111694
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
2-Tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862053
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
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862060
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862064

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862073) is 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2.
What is the InChIKey of 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CYSQIPHSTJNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-15(2,3)14-18-11-4-5-21(7-9(11)13(22)19-14)8-12-10(16)6-17-20-12/h6H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,19,22).
What are the key properties of 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 321.81 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4-chloro-1H-pyrazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).