3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C27H24F3N5O — CID 59415213

IUPAC3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccn1)c1ccccn1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H24F3N5O/c1-18-33-24-17-34(16-19-8-10-20(11-9-19)27(28,29)30)15-12-21(24)26(36)35(18)25(22-6-2-4-13-31-22)23-7-3-5-14-32-23/h2-11,13-14,25H,12,15-17H2,1H3
InChIKeyLQNXLWODBGZURV-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.56
Rot. Bonds5

About 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415213) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415213
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccn1)c1ccccn1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H24F3N5O/c1-18-33-24-17-34(16-19-8-10-20(11-9-19)27(28,29)30)15-12-21(24)26(36)35(18)25(22-6-2-4-13-31-22)23-7-3-5-14-32-23/h2-11,13-14,25H,12,15-17H2,1H3
InChIKeyLQNXLWODBGZURV-UHFFFAOYSA-N
XLogP4.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415213) is 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccn1)c1ccccn1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LQNXLWODBGZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-18-33-24-17-34(16-19-8-10-20(11-9-19)27(28,29)30)15-12-21(24)26(36)35(18)25(22-6-2-4-13-31-22)23-7-3-5-14-32-23/h2-11,13-14,25H,12,15-17H2,1H3.
What are the key properties of 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 491.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipyridin-2-ylmethyl)-2-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).