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

C21H29N3O — CID 135920102

IUPAC2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1ccc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C21H29N3O/c1-5-6-15-7-9-16(10-8-15)13-24-12-11-18-17(14-24)19(25)23-20(22-18)21(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,22,23,25)
InChIKeyQKFXSCYZWCRRCT-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.58
Rot. Bonds4

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

2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135920102) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135920102
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1ccc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C21H29N3O/c1-5-6-15-7-9-16(10-8-15)13-24-12-11-18-17(14-24)19(25)23-20(22-18)21(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,22,23,25)
InChIKeyQKFXSCYZWCRRCT-UHFFFAOYSA-N
XLogP3.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-amino-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920106
2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862513
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918846
2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
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-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-amino-6-[(4-tert-butylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920126

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135920102) is 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1ccc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QKFXSCYZWCRRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-5-6-15-7-9-16(10-8-15)13-24-12-11-18-17(14-24)19(25)23-20(22-18)21(2,3)4/h7-10H,5-6,11-14H2,1-4H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 339.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135920102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).