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

C22H20ClF3N4O4 — CID 68757976

IUPAC6-(5-chlorofuran-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)c1ccc(Cl)o1)CC2
InChIInChI=1S/C22H20ClF3N4O4/c1-33-30-19(31)15-12-29(20(32)17-6-7-18(23)34-17)11-9-16(15)28-21(30)27-10-8-13-2-4-14(5-3-13)22(24,25)26/h2-7H,8-12H2,1H3,(H,27,28)
InChIKeyFRGHNIBYUHITEM-UHFFFAOYSA-N
MW496.87 g/mol
LogP3.42
Rot. Bonds6

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

6-(5-chlorofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 68757976) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is 6-(5-chlorofuran-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-chlorofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID68757976
Molecular FormulaC22H20ClF3N4O4
Molecular Weight496.87 g/mol
Exact Mass496.11
IUPAC Name6-(5-chlorofuran-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)c1ccc(Cl)o1)CC2
InChIInChI=1S/C22H20ClF3N4O4/c1-33-30-19(31)15-12-29(20(32)17-6-7-18(23)34-17)11-9-16(15)28-21(30)27-10-8-13-2-4-14(5-3-13)22(24,25)26/h2-7H,8-12H2,1H3,(H,27,28)
InChIKeyFRGHNIBYUHITEM-UHFFFAOYSA-N
XLogP3.42
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorofuran-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-chlorofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 68757976) is 6-(5-chlorofuran-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-chlorofuran-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-chlorofuran-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)c1ccc(Cl)o1)CC2.
What is the InChIKey of 6-(5-chlorofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FRGHNIBYUHITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-33-30-19(31)15-12-29(20(32)17-6-7-18(23)34-17)11-9-16(15)28-21(30)27-10-8-13-2-4-14(5-3-13)22(24,25)26/h2-7H,8-12H2,1H3,(H,27,28).
What are the key properties of 6-(5-chlorofuran-2-carbonyl)-3-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(5-chlorofuran-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 496.87 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorofuran-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 68757976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).