3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C16H17F3N4O3S — CID 155901896

IUPAC3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNc1nc2c(c(=O)n1C)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H17F3N4O3S/c1-20-15-21-13-9-23(8-7-12(13)14(24)22(15)2)27(25,26)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyCBBSEMQVVDDYSO-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.59
Rot. Bonds3

About 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155901896) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155901896
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCNc1nc2c(c(=O)n1C)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H17F3N4O3S/c1-20-15-21-13-9-23(8-7-12(13)14(24)22(15)2)27(25,26)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyCBBSEMQVVDDYSO-UHFFFAOYSA-N
XLogP1.59
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183848
11-[4-(trifluoromethyl)phenyl]sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052555
4-[(3-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)sulfonyl]-N-methylbenzamide
CID 128999522
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CID 24602976
1-propan-2-yl-3-[5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 71788169
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
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CID 121191252
N-quinolin-3-yl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68845559
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183851
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155901896) is 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CNc1nc2c(c(=O)n1C)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CBBSEMQVVDDYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-20-15-21-13-9-23(8-7-12(13)14(24)22(15)2)27(25,26)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 402.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylamino)-7-[4-(trifluoromethyl)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155901896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).