6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

C25H21N3O3S — CID 22482160

IUPAC6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CC#Cc2cc3c(=O)n(Cc4ccc(S(C)(=O)=O)cc4)cnc3cn2)c1
InChIInChI=1S/C25H21N3O3S/c1-18-5-3-6-19(13-18)7-4-8-21-14-23-24(15-26-21)27-17-28(25(23)29)16-20-9-11-22(12-10-20)32(2,30)31/h3,5-6,9-15,17H,7,16H2,1-2H3
InChIKeyNXUVFAWXANIBLZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.15
Rot. Bonds4

About 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 22482160) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID22482160
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(CC#Cc2cc3c(=O)n(Cc4ccc(S(C)(=O)=O)cc4)cnc3cn2)c1
InChIInChI=1S/C25H21N3O3S/c1-18-5-3-6-19(13-18)7-4-8-21-14-23-24(15-26-21)27-17-28(25(23)29)16-20-9-11-22(12-10-20)32(2,30)31/h3,5-6,9-15,17H,7,16H2,1-2H3
InChIKeyNXUVFAWXANIBLZ-UHFFFAOYSA-N
XLogP3.15
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (CID 22482160) is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is Cc1cccc(CC#Cc2cc3c(=O)n(Cc4ccc(S(C)(=O)=O)cc4)cnc3cn2)c1.
What is the InChIKey of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NXUVFAWXANIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-18-5-3-6-19(13-18)7-4-8-21-14-23-24(15-26-21)27-17-28(25(23)29)16-20-9-11-22(12-10-20)32(2,30)31/h3,5-6,9-15,17H,7,16H2,1-2H3.
What are the key properties of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 443.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 22482160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).