N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

C22H21FN4O5S — CID 54684210

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2)cc1
InChIInChI=1S/C22H21FN4O5S/c1-14-2-8-17(9-3-14)33(31,32)26-10-11-27-18(13-26)25-19(20(28)22(27)30)21(29)24-12-15-4-6-16(23)7-5-15/h2-9,28H,10-13H2,1H3,(H,24,29)
InChIKeyPVFIAOKCMWOMQM-UHFFFAOYSA-N
MW472.50 g/mol
LogP1.53
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54684210) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54684210
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2)cc1
InChIInChI=1S/C22H21FN4O5S/c1-14-2-8-17(9-3-14)33(31,32)26-10-11-27-18(13-26)25-19(20(28)22(27)30)21(29)24-12-15-4-6-16(23)7-5-15/h2-9,28H,10-13H2,1H3,(H,24,29)
InChIKeyPVFIAOKCMWOMQM-UHFFFAOYSA-N
XLogP1.53
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.53
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]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54684210) is N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is PVFIAOKCMWOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-14-2-8-17(9-3-14)33(31,32)26-10-11-27-18(13-26)25-19(20(28)22(27)30)21(29)24-12-15-4-6-16(23)7-5-15/h2-9,28H,10-13H2,1H3,(H,24,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(4-methylphenyl)sulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54684210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).