2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid

C8H8ClN3O3 — CID 127019223

IUPAC2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cnc(Cl)nc1)C(=O)O
InChIInChI=1S/C8H8ClN3O3/c1-4(7(14)15)12-6(13)5-2-10-8(9)11-3-5/h2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyNPBMTLUMFRYFRE-UHFFFAOYSA-N
MW229.62 g/mol
LogP0.33
Rot. Bonds3

About 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid

2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 127019223) has the molecular formula C8H8ClN3O3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID127019223
Molecular FormulaC8H8ClN3O3
Molecular Weight229.62 g/mol
Exact Mass229.03
IUPAC Name2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cnc(Cl)nc1)C(=O)O
InChIInChI=1S/C8H8ClN3O3/c1-4(7(14)15)12-6(13)5-2-10-8(9)11-3-5/h2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyNPBMTLUMFRYFRE-UHFFFAOYSA-N
XLogP0.33
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide
CID 130550806
1-{[2-(Isopropylamino)pyrimidin-5-yl]carbonyl}azetidin-3-ol
CID 72886122
N-[2-(butylamino)-2-oxoethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
CID 74248529
N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]pyrimidine-5-carboxamide
CID 164641740
3-[(5-Carbonofluoridoyl-2-chloropyrimidin-4-yl)amino]propylcarbamic acid
CID 89106814
(2S)-2-[(2-amino-4-fluoropyrimidine-5-carbonyl)amino]pentanedioic acid
CID 90012222
Tert-butyl-[3-[(5-carbonofluoridoyl-2-chloropyrimidin-4-yl)amino]propyl]carbamic acid
CID 117934603
N-methylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175748264
2-(Isopropylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 72916994
2-[Pyrimidine-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102921579
3,3,3-Trifluoro-2-methyl-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921590
2-[Methyl-[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 110836263

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid (CID 127019223) is 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid is CC(NC(=O)c1cnc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is NPBMTLUMFRYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O3/c1-4(7(14)15)12-6(13)5-2-10-8(9)11-3-5/h2-4H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid?
2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 229.62 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 127019223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).