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

C16H16FN5O4 — CID 54706492

IUPACN-[(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)cc3)c(O)c2=O)N1C
InChIInChI=1S/C16H16FN5O4/c1-20-11(23)8-22-15(26)13(24)12(19-16(22)21(20)2)14(25)18-7-9-3-5-10(17)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,18,25)
InChIKeyRQSKTVFBFNXETP-UHFFFAOYSA-N
MW361.33 g/mol
LogP-0.16
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (PubChem CID 54706492) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is N-[(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-[(4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
PubChem CID54706492
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC NameN-[(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)cc3)c(O)c2=O)N1C
InChIInChI=1S/C16H16FN5O4/c1-20-11(23)8-22-15(26)13(24)12(19-16(22)21(20)2)14(25)18-7-9-3-5-10(17)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,18,25)
InChIKeyRQSKTVFBFNXETP-UHFFFAOYSA-N
XLogP-0.16
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(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-[(4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (CID 54706492) is N-[(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-[(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-[(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)cc3)c(O)c2=O)N1C.
What is the InChIKey of N-[(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 RQSKTVFBFNXETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c1-20-11(23)8-22-15(26)13(24)12(19-16(22)21(20)2)14(25)18-7-9-3-5-10(17)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,18,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
N-[(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 361.33 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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 54706492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).