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

C12H8Cl2N4O3 — CID 107589400

IUPAC3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cncnc1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H8Cl2N4O3/c13-6-1-8(11(19)20)10(9(14)2-6)18-12(21)17-7-3-15-5-16-4-7/h1-5H,(H,19,20)(H2,17,18,21)
InChIKeyNZMDYVUGIABFMW-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.13
Rot. Bonds3

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

3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid (PubChem CID 107589400) has the molecular formula C12H8Cl2N4O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
PubChem CID107589400
Molecular FormulaC12H8Cl2N4O3
Molecular Weight327.13 g/mol
Exact Mass326.00
IUPAC Name3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cncnc1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H8Cl2N4O3/c13-6-1-8(11(19)20)10(9(14)2-6)18-12(21)17-7-3-15-5-16-4-7/h1-5H,(H,19,20)(H2,17,18,21)
InChIKeyNZMDYVUGIABFMW-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-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid
CID 114913171
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277
2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589243
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687670
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548806
3,5-dichloro-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43153756
3-chloro-2-[(3-chlorophenyl)carbamoylamino]benzoic acid
CID 107049046
3,5-dichloro-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 43331485

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid (CID 107589400) is 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid is O=C(Nc1cncnc1)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The InChIKey is NZMDYVUGIABFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O3/c13-6-1-8(11(19)20)10(9(14)2-6)18-12(21)17-7-3-15-5-16-4-7/h1-5H,(H,19,20)(H2,17,18,21).
What are the key properties of 3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
3,5-dichloro-2-(pyrimidin-5-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-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).