6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C26H22ClF3N4O4 — CID 68759491

IUPAC6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-37-34-23(35)19-14-33(24(36)22-13-16-12-18(27)6-7-21(16)38-22)11-9-20(19)32-25(34)31-10-8-15-2-4-17(5-3-15)26(28,29)30/h2-7,12-13H,8-11,14H2,1H3,(H,31,32)
InChIKeyCEBCOBHARGUBPC-UHFFFAOYSA-N
MW546.93 g/mol
LogP4.57
Rot. Bonds6

About 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 68759491) has the molecular formula C26H22ClF3N4O4 and a molecular weight of 546.93 g/mol. Its IUPAC name is 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID68759491
Molecular FormulaC26H22ClF3N4O4
Molecular Weight546.93 g/mol
Exact Mass546.13
IUPAC Name6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-37-34-23(35)19-14-33(24(36)22-13-16-12-18(27)6-7-21(16)38-22)11-9-20(19)32-25(34)31-10-8-15-2-4-17(5-3-15)26(28,29)30/h2-7,12-13H,8-11,14H2,1H3,(H,31,32)
InChIKeyCEBCOBHARGUBPC-UHFFFAOYSA-N
XLogP4.57
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-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 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 68759491) is 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2.
What is the InChIKey of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CEBCOBHARGUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-37-34-23(35)19-14-33(24(36)22-13-16-12-18(27)6-7-21(16)38-22)11-9-20(19)32-25(34)31-10-8-15-2-4-17(5-3-15)26(28,29)30/h2-7,12-13H,8-11,14H2,1H3,(H,31,32).
What are the key properties of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 546.93 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 68759491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).