5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C19H25N3O4 — CID 3769455

IUPAC5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCCCCC/N=C(\C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O4/c1-4-5-6-7-12-20-13(2)16-17(23)21-19(25)22(18(16)24)14-8-10-15(26-3)11-9-14/h8-11,24H,4-7,12H2,1-3H3,(H,21,23,25)/b20-13+
InChIKeyKHQHVSIIQSYDJC-DEDYPNTBSA-N
MW359.43 g/mol
LogP2.63
Rot. Bonds8

About 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 3769455) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID3769455
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCCCCC/N=C(\C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O4/c1-4-5-6-7-12-20-13(2)16-17(23)21-19(25)22(18(16)24)14-8-10-15(26-3)11-9-14/h8-11,24H,4-7,12H2,1-3H3,(H,21,23,25)/b20-13+
InChIKeyKHQHVSIIQSYDJC-DEDYPNTBSA-N
XLogP2.63
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]guanidine
CID 135684639
6-hydroxy-1-(4-methoxyphenyl)-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]pyrimidine-2,4-dione
CID 135822372
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 559522
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
6-hydroxy-1-(4-methoxyphenyl)-5-(C-methyl-N-morpholin-4-ylcarbonimidoyl)pyrimidine-2,4-dione
CID 3627738
5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3827908
5-[N-[3-[(2R)-2-ethylhexoxy]propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 136828572
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
5-[N-[3-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 4562351
5-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3719384
5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 4311680

Frequently Asked Questions

What is the IUPAC name of 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 3769455) is 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is CCCCCC/N=C(\C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is KHQHVSIIQSYDJC-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-5-6-7-12-20-13(2)16-17(23)21-19(25)22(18(16)24)14-8-10-15(26-3)11-9-14/h8-11,24H,4-7,12H2,1-3H3,(H,21,23,25)/b20-13+.
What are the key properties of 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3769455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).