6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one

C23H22N4O4S — CID 130301434

IUPAC6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc3nc(S(C)(=O)=O)nc(Nc4cccc(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)32(3,29)30)11-12-27(22(20)28)14-16-7-9-18(31-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyUHCBMKIHBJKWKB-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.30
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one

6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 130301434) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one
PubChem CID130301434
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc3nc(S(C)(=O)=O)nc(Nc4cccc(C)c4)c3c2=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)32(3,29)30)11-12-27(22(20)28)14-16-7-9-18(31-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyUHCBMKIHBJKWKB-UHFFFAOYSA-N
XLogP3.30
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 118271333
1-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-6-oxopyridine-3-carboxamide
CID 110382997
4,6-bis[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 123556531
2-chloro-7-[(4-methoxyphenyl)methyl]-N-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118515683
N-(3-methoxyphenyl)-6-methylsulfonyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11088468
6-N-(4-methoxyphenyl)-2-methyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112877038
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 168877714
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639633
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 176639653
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one (CID 130301434) is 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one is COc1ccc(Cn2ccc3nc(S(C)(=O)=O)nc(Nc4cccc(C)c4)c3c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is UHCBMKIHBJKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-5-4-6-17(13-15)24-21-20-19(25-23(26-21)32(3,29)30)11-12-27(22(20)28)14-16-7-9-18(31-2)10-8-16/h4-13H,14H2,1-3H3,(H,24,25,26).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one?
6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 450.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 130301434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).