2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine

C14H15N3O4 — CID 67107797

IUPAC2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine
SMILESNc1ncccn1.O=C(O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C10H10O4.C4H5N3/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14;5-4-6-2-1-3-7-4/h1-4H,5-6H2,(H,11,12)(H,13,14);1-3H,(H2,5,6,7)
InChIKeyKTQKEJPEGJDBMR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.00
Rot. Bonds4

About 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine

2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine (PubChem CID 67107797) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine
PubChem CID67107797
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine
SMILESNc1ncccn1.O=C(O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C10H10O4.C4H5N3/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14;5-4-6-2-1-3-7-4/h1-4H,5-6H2,(H,11,12)(H,13,14);1-3H,(H2,5,6,7)
InChIKeyKTQKEJPEGJDBMR-UHFFFAOYSA-N
XLogP1.00
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl(pyrimidin-4-ylsulfanyl)acetic acid
CID 4598584
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
2-[4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
CID 118307520
3-[4-[2-(2-Chloropyrimidin-4-yl)ethynyl]phenyl]propanoic acid
CID 54757619
3-[4-[2-(2-Methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid
CID 54757620
3-[4-[2-(2-Chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid
CID 54757621
4-[[(4-Phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724376
3-(4-Pyrimidin-5-ylphenyl)hex-4-ynoic acid
CID 170551872
Phenyl(pyrimidin-2-ylsulfanyl) acetic acid
CID 615022
4-(2-Pyrimidinylmethyl)benzoic acid
CID 44375667
3-(2-Pyrimidinylmethyl)benzoic acid
CID 44375668
2-[4-(2-Anilinopyrimidin-4-yl)phenyl]acetic acid
CID 44453804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine?
The IUPAC name of 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine (CID 67107797) is 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine.
What is the SMILES notation for 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine?
The canonical SMILES for 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine is Nc1ncccn1.O=C(O)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine?
The InChIKey is KTQKEJPEGJDBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C4H5N3/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14;5-4-6-2-1-3-7-4/h1-4H,5-6H2,(H,11,12)(H,13,14);1-3H,(H2,5,6,7).
What are the key properties of 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine?
2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine has a molecular weight of 289.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenyl]acetic acid;pyrimidin-2-amine is sourced from PubChem (CID 67107797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).