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

C22H29N5O — CID 135946081

IUPAC2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)n1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)nc2ccccc21
InChIInChI=1S/C22H29N5O/c1-14(2)27-18-9-7-6-8-17(18)23-19(27)13-26-11-10-16-15(12-26)20(28)25-21(24-16)22(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,24,25,28)
InChIKeyQLEOHPWVXOVVDT-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.56
Rot. Bonds3

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

2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946081) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946081
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)n1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)nc2ccccc21
InChIInChI=1S/C22H29N5O/c1-14(2)27-18-9-7-6-8-17(18)23-19(27)13-26-11-10-16-15(12-26)20(28)25-21(24-16)22(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,24,25,28)
InChIKeyQLEOHPWVXOVVDT-UHFFFAOYSA-N
XLogP3.56
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946083
6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24922039
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944381
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943881
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-cyclopropyl-6-[(1-methylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862304

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946081) is 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)n1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)nc2ccccc21.
What is the InChIKey of 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QLEOHPWVXOVVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-14(2)27-18-9-7-6-8-17(18)23-19(27)13-26-11-10-16-15(12-26)20(28)25-21(24-16)22(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,24,25,28).
What are the key properties of 2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 3.56, 3 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-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).