3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid

C12H8Cl2N4O3 — CID 82812211

IUPAC3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ncccn1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H8Cl2N4O3/c13-7-4-6(10(19)20)5-8(14)9(7)17-12(21)18-11-15-2-1-3-16-11/h1-5H,(H,19,20)(H2,15,16,17,18,21)
InChIKeyQXGACCFEWCTLFT-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.13
Rot. Bonds3

About 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid

3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid (PubChem CID 82812211) has the molecular formula C12H8Cl2N4O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
PubChem CID82812211
Molecular FormulaC12H8Cl2N4O3
Molecular Weight327.13 g/mol
Exact Mass326.00
IUPAC Name3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ncccn1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H8Cl2N4O3/c13-7-4-6(10(19)20)5-8(14)9(7)17-12(21)18-11-15-2-1-3-16-11/h1-5H,(H,19,20)(H2,15,16,17,18,21)
InChIKeyQXGACCFEWCTLFT-UHFFFAOYSA-N
XLogP3.13
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
4-[(3-aminopyridine-2-carbonyl)amino]-3,5-dichlorobenzoic acid
CID 104742777
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
CID 82833189
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
3,5-dichloro-4-[(6-chloropyridine-2-carbonyl)amino]benzoic acid
CID 82812539
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 82830260
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid (CID 82812211) is 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid is O=C(Nc1ncccn1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
The InChIKey is QXGACCFEWCTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O3/c13-7-4-6(10(19)20)5-8(14)9(7)17-12(21)18-11-15-2-1-3-16-11/h1-5H,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid has a molecular weight of 327.13 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82812211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).