3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C23H19F3N6O3 — CID 58182614

IUPAC3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CN(C)C(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C23H19F3N6O3/c1-11(5-18(33)20-14-9-32(2)22(34)30-21(14)28-10-27-20)19-8-17(31-35-19)16-7-12-6-13(23(24,25)26)3-4-15(12)29-16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,27,28,30,34)/t11-/m0/s1
InChIKeyBEINMUUDHYYYSC-NSHDSACASA-N
MW484.44 g/mol
LogP4.51
Rot. Bonds5

About 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58182614) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID58182614
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CN(C)C(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C23H19F3N6O3/c1-11(5-18(33)20-14-9-32(2)22(34)30-21(14)28-10-27-20)19-8-17(31-35-19)16-7-12-6-13(23(24,25)26)3-4-15(12)29-16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,27,28,30,34)/t11-/m0/s1
InChIKeyBEINMUUDHYYYSC-NSHDSACASA-N
XLogP4.51
TPSA113.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 16759568
4-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669756
3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669866
N-(2-fluorophenyl)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 16669869
N-(2-fluorophenyl)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 16670294
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]quinazolin-4-amine
CID 17757091
N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11353172
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58182525
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182545
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182547
3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182558

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 58182614) is 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is C[C@@H](CC(=O)c1ncnc2c1CN(C)C(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.
What is the InChIKey of 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BEINMUUDHYYYSC-NSHDSACASA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-11(5-18(33)20-14-9-32(2)22(34)30-21(14)28-10-27-20)19-8-17(31-35-19)16-7-12-6-13(23(24,25)26)3-4-15(12)29-16/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,27,28,30,34)/t11-/m0/s1.
What are the key properties of 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 484.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58182614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).