6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H27N3O3S — CID 135947060

IUPAC6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)s2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-14(2)22-24-18-9-10-26(13-17(18)23(27)25-22)12-16-6-8-21(30-16)15-5-7-19(28-3)20(11-15)29-4/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,25,27)
InChIKeyNBWKSKYEYDLCAQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.20
Rot. Bonds6

About 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947060) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947060
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)s2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-14(2)22-24-18-9-10-26(13-17(18)23(27)25-22)12-16-6-8-21(30-16)15-5-7-19(28-3)20(11-15)29-4/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,25,27)
InChIKeyNBWKSKYEYDLCAQ-UHFFFAOYSA-N
XLogP4.20
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947062
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947067
6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917028
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947003
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
6-[(4-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945140
2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947013
2-tert-butyl-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946922
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915722
6-[(2-fluoro-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917848
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946988

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947060) is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2ccc(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)s2)cc1OC.
What is the InChIKey of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NBWKSKYEYDLCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14(2)22-24-18-9-10-26(13-17(18)23(27)25-22)12-16-6-8-21(30-16)15-5-7-19(28-3)20(11-15)29-4/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,25,27).
What are the key properties of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).