1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide

C21H17N5O3S — CID 43996050

IUPAC1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)Nc3cc(=O)[nH]c(=S)[nH]3)cc3cccnc32)cc1
InChIInChI=1S/C21H17N5O3S/c1-12-4-6-13(7-5-12)11-26-18-14(3-2-8-22-18)9-15(20(26)29)19(28)23-16-10-17(27)25-21(30)24-16/h2-10H,11H2,1H3,(H3,23,24,25,27,28,30)
InChIKeyOHBUMTQNTNFOSW-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.75
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide

1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 43996050) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide
PubChem CID43996050
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)Nc3cc(=O)[nH]c(=S)[nH]3)cc3cccnc32)cc1
InChIInChI=1S/C21H17N5O3S/c1-12-4-6-13(7-5-12)11-26-18-14(3-2-8-22-18)9-15(20(26)29)19(28)23-16-10-17(27)25-21(30)24-16/h2-10H,11H2,1H3,(H3,23,24,25,27,28,30)
InChIKeyOHBUMTQNTNFOSW-UHFFFAOYSA-N
XLogP2.75
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide (CID 43996050) is 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)Nc3cc(=O)[nH]c(=S)[nH]3)cc3cccnc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is OHBUMTQNTNFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-12-4-6-13(7-5-12)11-26-18-14(3-2-8-22-18)9-15(20(26)29)19(28)23-16-10-17(27)25-21(30)24-16/h2-10H,11H2,1H3,(H3,23,24,25,27,28,30).
What are the key properties of 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide?
1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 43996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).