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

C20H22FN7O3 — CID 71593600

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nncc1N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-10-12-4-6-13(21)7-5-12)16(29)18(31)27(19)8-9-28(20)14-11-23-25-26(14)3/h4-7,11,29H,8-10H2,1-3H3,(H,22,30)
InChIKeyVEDFYHNYYRRRTG-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.90
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593600) 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-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID71593600
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nncc1N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-10-12-4-6-13(21)7-5-12)16(29)18(31)27(19)8-9-28(20)14-11-23-25-26(14)3/h4-7,11,29H,8-10H2,1-3H3,(H,22,30)
InChIKeyVEDFYHNYYRRRTG-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-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 71593600) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-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-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1nncc1N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is VEDFYHNYYRRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-10-12-4-6-13(21)7-5-12)16(29)18(31)27(19)8-9-28(20)14-11-23-25-26(14)3/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-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).