N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide

C18H11Cl2F3N4O4 — CID 59392917

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(NC(=O)C(F)(F)F)cn2c(=O)c1O
InChIInChI=1S/C18H11Cl2F3N4O4/c19-10-3-1-8(5-11(10)20)6-24-15(29)13-14(28)16(30)27-7-9(2-4-12(27)26-13)25-17(31)18(21,22)23/h1-5,7,28H,6H2,(H,24,29)(H,25,31)
InChIKeyOBNPRTMJOVJGGV-UHFFFAOYSA-N
MW475.21 g/mol
LogP3.14
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 59392917) has the molecular formula C18H11Cl2F3N4O4 and a molecular weight of 475.21 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID59392917
Molecular FormulaC18H11Cl2F3N4O4
Molecular Weight475.21 g/mol
Exact Mass474.01
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(NC(=O)C(F)(F)F)cn2c(=O)c1O
InChIInChI=1S/C18H11Cl2F3N4O4/c19-10-3-1-8(5-11(10)20)6-24-15(29)13-14(28)16(30)27-7-9(2-4-12(27)26-13)25-17(31)18(21,22)23/h1-5,7,28H,6H2,(H,24,29)(H,25,31)
InChIKeyOBNPRTMJOVJGGV-UHFFFAOYSA-N
XLogP3.14
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide (CID 59392917) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccc(NC(=O)C(F)(F)F)cn2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is OBNPRTMJOVJGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O4/c19-10-3-1-8(5-11(10)20)6-24-15(29)13-14(28)16(30)27-7-9(2-4-12(27)26-13)25-17(31)18(21,22)23/h1-5,7,28H,6H2,(H,24,29)(H,25,31).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 475.21 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 59392917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).