3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C26H27F3N4O2 — CID 70824576

IUPAC3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H27F3N4O2/c1-4-33-24(35)21-15-32(23(34)19-7-5-6-16(2)14-19)13-12-22(21)31-25(33)30-17(3)18-8-10-20(11-9-18)26(27,28)29/h5-11,14,17H,4,12-13,15H2,1-3H3,(H,30,31)/t17-/m0/s1
InChIKeyDVHWUWJVTUAURC-KRWDZBQOSA-N
MW484.52 g/mol
LogP4.96
Rot. Bonds5

About 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 70824576) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID70824576
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H27F3N4O2/c1-4-33-24(35)21-15-32(23(34)19-7-5-6-16(2)14-19)13-12-22(21)31-25(33)30-17(3)18-8-10-20(11-9-18)26(27,28)29/h5-11,14,17H,4,12-13,15H2,1-3H3,(H,30,31)/t17-/m0/s1
InChIKeyDVHWUWJVTUAURC-KRWDZBQOSA-N
XLogP4.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one 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 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 70824576) is 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C)c1)CC2.
What is the InChIKey of 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DVHWUWJVTUAURC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-4-33-24(35)21-15-32(23(34)19-7-5-6-16(2)14-19)13-12-22(21)31-25(33)30-17(3)18-8-10-20(11-9-18)26(27,28)29/h5-11,14,17H,4,12-13,15H2,1-3H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 484.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 70824576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).