5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C19H16N4O6 — CID 135434292

IUPAC5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1cccc(NC(=O)Nc2cccc(-c3nc(C(=O)O)c(O)c(=O)[nH]3)c2)c1
InChIInChI=1S/C19H16N4O6/c1-29-13-7-3-6-12(9-13)21-19(28)20-11-5-2-4-10(8-11)16-22-14(18(26)27)15(24)17(25)23-16/h2-9,24H,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKeyKEKRTRHYMBANKE-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.49
Rot. Bonds5

About 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434292) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434292
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCOc1cccc(NC(=O)Nc2cccc(-c3nc(C(=O)O)c(O)c(=O)[nH]3)c2)c1
InChIInChI=1S/C19H16N4O6/c1-29-13-7-3-6-12(9-13)21-19(28)20-11-5-2-4-10(8-11)16-22-14(18(26)27)15(24)17(25)23-16/h2-9,24H,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKeyKEKRTRHYMBANKE-UHFFFAOYSA-N
XLogP2.49
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(3-methoxyphenyl)urea
CID 178295820
N-(3-Methoxyphenyl)-2-(4-methyl-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-YL)acetamide
CID 91887487
5,6-Dihydroxy-2-[2-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434207
5,6-Dihydroxy-2-[2-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434240
5,6-Dihydroxy-2-(3-{[(4-methoxyphenyl)amino]carbonylamino}phenyl)pyrimidine-4-carboxylic acid
CID 135434287
5,6-Dihydroxy-2-(3-{[(2-methoxyphenyl)amino]carbonylamino}phenyl)pyrimidine-4-carboxylic acid
CID 135434288
2-[3-[(4-Ethoxyphenyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434291
5,6-Dihydroxy-2-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434296
5,6-Dihydroxy-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434313
5,6-Dihydroxy-2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434329
5,6-Dihydroxy-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434330
5,6-Dihydroxy-2-[3-[(3-methoxyphenyl)methylcarbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 135434343

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434292) is 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is COc1cccc(NC(=O)Nc2cccc(-c3nc(C(=O)O)c(O)c(=O)[nH]3)c2)c1.
What is the InChIKey of 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is KEKRTRHYMBANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-29-13-7-3-6-12(9-13)21-19(28)20-11-5-2-4-10(8-11)16-22-14(18(26)27)15(24)17(25)23-16/h2-9,24H,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25).
What are the key properties of 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 396.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).