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

C26H22ClF3N4O4 — CID 66685532

IUPAC6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-14(15-3-5-17(6-4-15)26(28,29)30)31-25-32-20-9-10-33(13-19(20)23(35)34(25)37-2)24(36)22-12-16-11-18(27)7-8-21(16)38-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,31,32)
InChIKeyXFPKKWOGUVXBDL-UHFFFAOYSA-N
MW546.93 g/mol
LogP5.09
Rot. Bonds5

About 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685532) 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-[1-[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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66685532
Molecular FormulaC26H22ClF3N4O4
Molecular Weight546.93 g/mol
Exact Mass546.13
IUPAC Name6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
InChIInChI=1S/C26H22ClF3N4O4/c1-14(15-3-5-17(6-4-15)26(28,29)30)31-25-32-20-9-10-33(13-19(20)23(35)34(25)37-2)24(36)22-12-16-11-18(27)7-8-21(16)38-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,31,32)
InChIKeyXFPKKWOGUVXBDL-UHFFFAOYSA-N
XLogP5.09
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 66686123
CID 66686123
CID 66688978
CID 66688978
CID 66690416
CID 66690416
CID 25118530
CID 25118530
CID 57828422
CID 57828422
CID 57828483
CID 57828483
CID 68757976
CID 68757976
CID 68759490
CID 68759490
CID 68759491
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CID 70234361
CID 70234361

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685532) is 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[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-[1-[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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NC(C)c2ccc(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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XFPKKWOGUVXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-14(15-3-5-17(6-4-15)26(28,29)30)31-25-32-20-9-10-33(13-19(20)23(35)34(25)37-2)24(36)22-12-16-11-18(27)7-8-21(16)38-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,31,32).
What are the key properties of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[1-[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-[1-[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 5.09, 5 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-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).