N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C18H21FN4O5S — CID 54682242

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O
InChIInChI=1S/C18H21FN4O5S/c1-22(29(2,27)28)13-4-3-9-23-16(13)21-14(15(24)18(23)26)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,3-4,9-10H2,1-2H3,(H,20,25)
InChIKeyBYECWNGAWQVNKK-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.74
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54682242) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54682242
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O
InChIInChI=1S/C18H21FN4O5S/c1-22(29(2,27)28)13-4-3-9-23-16(13)21-14(15(24)18(23)26)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,3-4,9-10H2,1-2H3,(H,20,25)
InChIKeyBYECWNGAWQVNKK-UHFFFAOYSA-N
XLogP0.74
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.74
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-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 54682242) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is BYECWNGAWQVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-22(29(2,27)28)13-4-3-9-23-16(13)21-14(15(24)18(23)26)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,3-4,9-10H2,1-2H3,(H,20,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 0.74, 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-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54682242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).