2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C29H26F3N5O3 — CID 68585413

IUPAC2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C29H26F3N5O3/c1-40-21-13-11-19(12-14-21)17-33-27-34-24-15-16-36(18-22(24)26(38)37(27)20-7-3-2-4-8-20)28(39)35-25-10-6-5-9-23(25)29(30,31)32/h2-14H,15-18H2,1H3,(H,33,34)(H,35,39)
InChIKeyXJPDWAIUIVIGBB-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.46
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68585413) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68585413
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C29H26F3N5O3/c1-40-21-13-11-19(12-14-21)17-33-27-34-24-15-16-36(18-22(24)26(38)37(27)20-7-3-2-4-8-20)28(39)35-25-10-6-5-9-23(25)29(30,31)32/h2-14H,15-18H2,1H3,(H,33,34)(H,35,39)
InChIKeyXJPDWAIUIVIGBB-UHFFFAOYSA-N
XLogP5.46
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68585413) is 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccc(CNc2nc3c(c(=O)n2-c2ccccc2)CN(C(=O)Nc2ccccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is XJPDWAIUIVIGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-40-21-13-11-19(12-14-21)17-33-27-34-24-15-16-36(18-22(24)26(38)37(27)20-7-3-2-4-8-20)28(39)35-25-10-6-5-9-23(25)29(30,31)32/h2-14H,15-18H2,1H3,(H,33,34)(H,35,39).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-4-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68585413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).