N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide

C16H15ClFN5O4 — CID 54715300

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
SMILESCN1C(=O)Cn2c(nc(C(=O)NCc3ccc(F)c(Cl)c3)c(O)c2=O)N1C
InChIInChI=1S/C16H15ClFN5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-10(18)9(17)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26)
InChIKeyOMWNPBGTJQIHFQ-UHFFFAOYSA-N
MW395.78 g/mol
LogP0.49
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (PubChem CID 54715300) has the molecular formula C16H15ClFN5O4 and a molecular weight of 395.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
PubChem CID54715300
Molecular FormulaC16H15ClFN5O4
Molecular Weight395.78 g/mol
Exact Mass395.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
SMILESCN1C(=O)Cn2c(nc(C(=O)NCc3ccc(F)c(Cl)c3)c(O)c2=O)N1C
InChIInChI=1S/C16H15ClFN5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-10(18)9(17)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26)
InChIKeyOMWNPBGTJQIHFQ-UHFFFAOYSA-N
XLogP0.49
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (CID 54715300) is N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide is CN1C(=O)Cn2c(nc(C(=O)NCc3ccc(F)c(Cl)c3)c(O)c2=O)N1C.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The InChIKey is OMWNPBGTJQIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-10(18)9(17)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide has a molecular weight of 395.78 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide is sourced from PubChem (CID 54715300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).