N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide

C23H20F3N5O4S — CID 11489257

IUPACN-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C23H20F3N5O4S/c1-13-7-8-17(28-20(32)14-5-4-6-16(9-14)23(24,25)26)10-18(13)31-12-15-11-27-21(36(3,34)35)29-19(15)30(2)22(31)33/h4-11H,12H2,1-3H3,(H,28,32)
InChIKeySWCIIXJOXSPUBR-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.04
Rot. Bonds4

About N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11489257) has the molecular formula C23H20F3N5O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11489257
Molecular FormulaC23H20F3N5O4S
Molecular Weight519.51 g/mol
Exact Mass519.12
IUPAC NameN-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O
InChIInChI=1S/C23H20F3N5O4S/c1-13-7-8-17(28-20(32)14-5-4-6-16(9-14)23(24,25)26)10-18(13)31-12-15-11-27-21(36(3,34)35)29-19(15)30(2)22(31)33/h4-11H,12H2,1-3H3,(H,28,32)
InChIKeySWCIIXJOXSPUBR-UHFFFAOYSA-N
XLogP4.04
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 11489257) is N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(S(C)(=O)=O)nc2N(C)C1=O.
What is the InChIKey of N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SWCIIXJOXSPUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4S/c1-13-7-8-17(28-20(32)14-5-4-6-16(9-14)23(24,25)26)10-18(13)31-12-15-11-27-21(36(3,34)35)29-19(15)30(2)22(31)33/h4-11H,12H2,1-3H3,(H,28,32).
What are the key properties of N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 519.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11489257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).