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

C21H29N3O4 — CID 135916869

IUPAC2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)c(OC)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)20-22-16-7-8-24(11-14(16)19(25)23-20)12-15-17(27-5)9-13(26-4)10-18(15)28-6/h9-10H,7-8,11-12H2,1-6H3,(H,22,23,25)
InChIKeyQLJRHDYNUPYCNH-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.65
Rot. Bonds5

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

2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916869) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135916869
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)c(OC)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)20-22-16-7-8-24(11-14(16)19(25)23-20)12-15-17(27-5)9-13(26-4)10-18(15)28-6/h9-10H,7-8,11-12H2,1-6H3,(H,22,23,25)
InChIKeyQLJRHDYNUPYCNH-UHFFFAOYSA-N
XLogP2.65
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-cyclopropyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916880
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689
2-tert-butyl-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917449
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-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943961
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
2-tert-butyl-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
2-(4-chlorophenyl)-6-[(2,4-dimethoxy-6-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917024
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916869) is 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(OC)c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)c(OC)c1.
What is the InChIKey of 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QLJRHDYNUPYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)20-22-16-7-8-24(11-14(16)19(25)23-20)12-15-17(27-5)9-13(26-4)10-18(15)28-6/h9-10H,7-8,11-12H2,1-6H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 387.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).