2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C24H27F6N3O2 — CID 25094910

IUPAC2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H27F6N3O2/c1-3-4-10-19(16-8-6-5-7-9-16)33-15(2)31-18-14-32(12-11-17(18)22(33)35)21(34)13-20(23(25,26)27)24(28,29)30/h5-9,19-20H,3-4,10-14H2,1-2H3
InChIKeyBUPWFWRQGJDPSH-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.35
Rot. Bonds7

About 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 25094910) has the molecular formula C24H27F6N3O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID25094910
Molecular FormulaC24H27F6N3O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H27F6N3O2/c1-3-4-10-19(16-8-6-5-7-9-16)33-15(2)31-18-14-32(12-11-17(18)22(33)35)21(34)13-20(23(25,26)27)24(28,29)30/h5-9,19-20H,3-4,10-14H2,1-2H3
InChIKeyBUPWFWRQGJDPSH-UHFFFAOYSA-N
XLogP5.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 25094910) is 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BUPWFWRQGJDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N3O2/c1-3-4-10-19(16-8-6-5-7-9-16)33-15(2)31-18-14-32(12-11-17(18)22(33)35)21(34)13-20(23(25,26)27)24(28,29)30/h5-9,19-20H,3-4,10-14H2,1-2H3.
What are the key properties of 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 503.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 25094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).