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

C27H27F3N6O2 — CID 146693989

IUPAC6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCCn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C27H27F3N6O2/c1-3-13-36-24(37)19-15-35(25(38)23-32-21-6-4-5-7-22(21)33-23)14-12-20(19)34-26(36)31-16(2)17-8-10-18(11-9-17)27(28,29)30/h4-11,16H,3,12-15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyQLSMNGMAQZMOPS-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.92
Rot. Bonds6

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

6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 146693989) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID146693989
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCCn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C27H27F3N6O2/c1-3-13-36-24(37)19-15-35(25(38)23-32-21-6-4-5-7-22(21)33-23)14-12-20(19)34-26(36)31-16(2)17-8-10-18(11-9-17)27(28,29)30/h4-11,16H,3,12-15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyQLSMNGMAQZMOPS-UHFFFAOYSA-N
XLogP4.92
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 146693989) is 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCCn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1nc3ccccc3[nH]1)CC2.
What is the InChIKey of 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QLSMNGMAQZMOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-3-13-36-24(37)19-15-35(25(38)23-32-21-6-4-5-7-22(21)33-23)14-12-20(19)34-26(36)31-16(2)17-8-10-18(11-9-17)27(28,29)30/h4-11,16H,3,12-15H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 524.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazole-2-carbonyl)-3-propyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 146693989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).