N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

C20H23F3N4O2 — CID 135460166

IUPACN-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)N1CCc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23F3N4O2/c1-2-3-8-24-19(29)27-9-7-16-15(12-27)18(28)26-17(25-16)11-13-5-4-6-14(10-13)20(21,22)23/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyAKJROUQAYOPETR-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.25
Rot. Bonds5

About N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide

N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 135460166) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID135460166
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)N1CCc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23F3N4O2/c1-2-3-8-24-19(29)27-9-7-16-15(12-27)18(28)26-17(25-16)11-13-5-4-6-14(10-13)20(21,22)23/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyAKJROUQAYOPETR-UHFFFAOYSA-N
XLogP3.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 135543299
2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816617
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
2-[(4-fluorophenyl)methyl]-4-oxo-N-[2-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 137255496
6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135772124
N-(3-chlorophenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772116
N-(2,6-dimethylphenyl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135408869
6-(2-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622498
6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816620
6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
2-benzyl-6-(furan-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135458589

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide (CID 135460166) is N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is CCCCNC(=O)N1CCc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C1.
What is the InChIKey of N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is AKJROUQAYOPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-2-3-8-24-19(29)27-9-7-16-15(12-27)18(28)26-17(25-16)11-13-5-4-6-14(10-13)20(21,22)23/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide?
N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135460166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).