1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide

C23H19N3O3S — CID 89268568

IUPAC1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide
SMILESCn1c(-c2ccccc2)nc(C(=O)NCc2ccc3ccccc3c2)c(OS)c1=O
InChIInChI=1S/C23H19N3O3S/c1-26-21(17-8-3-2-4-9-17)25-19(20(29-30)23(26)28)22(27)24-14-15-11-12-16-7-5-6-10-18(16)13-15/h2-13,30H,14H2,1H3,(H,24,27)
InChIKeyFEHPETDIPVVQRW-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.75
Rot. Bonds5

About 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide

1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide (PubChem CID 89268568) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide
PubChem CID89268568
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide
SMILESCn1c(-c2ccccc2)nc(C(=O)NCc2ccc3ccccc3c2)c(OS)c1=O
InChIInChI=1S/C23H19N3O3S/c1-26-21(17-8-3-2-4-9-17)25-19(20(29-30)23(26)28)22(27)24-14-15-11-12-16-7-5-6-10-18(16)13-15/h2-13,30H,14H2,1H3,(H,24,27)
InChIKeyFEHPETDIPVVQRW-UHFFFAOYSA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-2-(4-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711752
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-pyridin-3-ylpyrimidine-4-carboxamide
CID 54679012
1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
N-(naphthalen-2-ylmethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 75414451
N-[(3,4-difluorophenyl)methyl]-2-methyl-1-oxoisoquinoline-3-carboxamide
CID 136541810
3-ethyl-N-[(3-methoxyphenyl)methyl]-5-naphthalen-2-yl-2-phenylimidazole-4-carboxamide
CID 143076269
3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959
(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
CID 156702494
N-[(2-methoxy-4-pyridinyl)methyl]-2-naphthalen-2-ylacetamide
CID 18167281
3-hydroxy-N-(naphthalen-2-ylmethyl)propanamide
CID 115139108
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]naphthalene-2-carboxamide
CID 90489965

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide?
The IUPAC name of 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide (CID 89268568) is 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide is Cn1c(-c2ccccc2)nc(C(=O)NCc2ccc3ccccc3c2)c(OS)c1=O.
What is the InChIKey of 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide?
The InChIKey is FEHPETDIPVVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-26-21(17-8-3-2-4-9-17)25-19(20(29-30)23(26)28)22(27)24-14-15-11-12-16-7-5-6-10-18(16)13-15/h2-13,30H,14H2,1H3,(H,24,27).
What are the key properties of 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide?
1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(naphthalen-2-ylmethyl)-6-oxo-2-phenyl-5-sulfanyloxypyrimidine-4-carboxamide is sourced from PubChem (CID 89268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).