N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C20H23FN8O3 — CID 54684173

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C20H23FN8O3/c1-20(2)19-23-15(17(31)22-10-12-4-6-13(21)7-5-12)16(30)18(32)29(19)9-8-28(20)11-14-24-26-27(3)25-14/h4-7,30H,8-11H2,1-3H3,(H,22,31)
InChIKeyZQVRNPUHNSUWFC-UHFFFAOYSA-N
MW442.46 g/mol
LogP0.29
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54684173) has the molecular formula C20H23FN8O3 and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54684173
Molecular FormulaC20H23FN8O3
Molecular Weight442.46 g/mol
Exact Mass442.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIInChI=1S/C20H23FN8O3/c1-20(2)19-23-15(17(31)22-10-12-4-6-13(21)7-5-12)16(30)18(32)29(19)9-8-28(20)11-14-24-26-27(3)25-14/h4-7,30H,8-11H2,1-3H3,(H,22,31)
InChIKeyZQVRNPUHNSUWFC-UHFFFAOYSA-N
XLogP0.29
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-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-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54684173) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-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-[(2-methyltetrazol-5-yl)methyl]-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-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1nnc(CN2CCn3c(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-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is ZQVRNPUHNSUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN8O3/c1-20(2)19-23-15(17(31)22-10-12-4-6-13(21)7-5-12)16(30)18(32)29(19)9-8-28(20)11-14-24-26-27(3)25-14/h4-7,30H,8-11H2,1-3H3,(H,22,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54684173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).