N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C20H22FN7O3 — CID 71593575

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1cnc(N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C20H22FN7O3/c1-20(2)18-24-14(16(30)22-10-12-4-6-13(21)7-5-12)15(29)17(31)27(18)8-9-28(20)19-23-11-26(3)25-19/h4-7,11,29H,8-10H2,1-3H3,(H,22,30)
InChIKeyDLIXLSSTXJTOBR-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.90
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593575) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID71593575
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1cnc(N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C20H22FN7O3/c1-20(2)18-24-14(16(30)22-10-12-4-6-13(21)7-5-12)15(29)17(31)27(18)8-9-28(20)19-23-11-26(3)25-19/h4-7,11,29H,8-10H2,1-3H3,(H,22,30)
InChIKeyDLIXLSSTXJTOBR-UHFFFAOYSA-N
XLogP0.90
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 71593575) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1cnc(N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is DLIXLSSTXJTOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-20(2)18-24-14(16(30)22-10-12-4-6-13(21)7-5-12)15(29)17(31)27(18)8-9-28(20)19-23-11-26(3)25-19/h4-7,11,29H,8-10H2,1-3H3,(H,22,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1-methyl-1,2,4-triazol-3-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).