N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide

C21H21N3O4 — CID 110421281

IUPACN-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCc3ccc(O)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-28-17-10-6-15(7-11-17)18-13-19(24-21(27)23-18)20(26)22-12-2-3-14-4-8-16(25)9-5-14/h4-11,13,25H,2-3,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyCYDRCFWKJNDNJZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.51
Rot. Bonds7

About N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide

N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110421281) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110421281
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCc3ccc(O)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-28-17-10-6-15(7-11-17)18-13-19(24-21(27)23-18)20(26)22-12-2-3-14-4-8-16(25)9-5-14/h4-11,13,25H,2-3,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyCYDRCFWKJNDNJZ-UHFFFAOYSA-N
XLogP2.51
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110307304
N-benzyl-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110295366
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 20918235
4-(3-methoxyphenyl)-2-oxo-N-propyl-1H-pyrimidine-6-carboxamide
CID 110332321
4-(4-methoxyphenyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110426928
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
N-[3-(4-hydroxyphenyl)propyl]-2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110424249
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
N-[3-(4-methoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 84534524
N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70748913
N-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110295452
2-oxo-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrimidine-6-carboxamide
CID 110332104

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide (CID 110421281) is N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide is COc1ccc(-c2cc(C(=O)NCCCc3ccc(O)cc3)[nH]c(=O)n2)cc1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is CYDRCFWKJNDNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-17-10-6-15(7-11-17)18-13-19(24-21(27)23-18)20(26)22-12-2-3-14-4-8-16(25)9-5-14/h4-11,13,25H,2-3,12H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110421281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).