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

C26H22ClF3N4O4 — CID 68759490

IUPAC6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCN(c1ccc(C(F)(F)F)cc1)c1nc2c(c(=O)n1OC)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-3-33(18-7-4-16(5-8-18)26(28,29)30)25-31-20-10-11-32(14-19(20)23(35)34(25)37-2)24(36)22-13-15-12-17(27)6-9-21(15)38-22/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyBEAXNROYCPRYIR-UHFFFAOYSA-N
MW546.93 g/mol
LogP5.08
Rot. Bonds5

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

6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 68759490) 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)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID68759490
Molecular FormulaC26H22ClF3N4O4
Molecular Weight546.93 g/mol
Exact Mass546.13
IUPAC Name6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCN(c1ccc(C(F)(F)F)cc1)c1nc2c(c(=O)n1OC)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-3-33(18-7-4-16(5-8-18)26(28,29)30)25-31-20-10-11-32(14-19(20)23(35)34(25)37-2)24(36)22-13-15-12-17(27)6-9-21(15)38-22/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyBEAXNROYCPRYIR-UHFFFAOYSA-N
XLogP5.08
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 68759490) is 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCN(c1ccc(C(F)(F)F)cc1)c1nc2c(c(=O)n1OC)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2.
What is the InChIKey of 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BEAXNROYCPRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-3-33(18-7-4-16(5-8-18)26(28,29)30)25-31-20-10-11-32(14-19(20)23(35)34(25)37-2)24(36)22-13-15-12-17(27)6-9-21(15)38-22/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 546.93 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-benzofuran-2-carbonyl)-2-[N-ethyl-4-(trifluoromethyl)anilino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 68759490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).