3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid

C13H17N3O2 — CID 82244461

IUPAC3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccccc1C1=NCCCN1
InChIInChI=1S/C13H17N3O2/c17-12(18)6-9-14-11-5-2-1-4-10(11)13-15-7-3-8-16-13/h1-2,4-5,14H,3,6-9H2,(H,15,16)(H,17,18)
InChIKeyREMKTFXDEVCMTC-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.31
Rot. Bonds5

About 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid

3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid (PubChem CID 82244461) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
PubChem CID82244461
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccccc1C1=NCCCN1
InChIInChI=1S/C13H17N3O2/c17-12(18)6-9-14-11-5-2-1-4-10(11)13-15-7-3-8-16-13/h1-2,4-5,14H,3,6-9H2,(H,15,16)(H,17,18)
InChIKeyREMKTFXDEVCMTC-UHFFFAOYSA-N
XLogP1.31
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
CID 82246784
3-phenoxy-N-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82240192
4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]phenol
CID 82247068
N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 20628576
N-(2-methoxyphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82249227
2-(4,5-dihydro-1H-imidazol-2-yl)-N-propan-2-ylaniline
CID 82241350
2-(4,5-dihydro-1H-imidazol-2-yl)benzoic acid
CID 22227306
2-[N-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethanol
CID 82243113
2-[2-methoxy-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]-N-phenylacetamide
CID 82252786
N-[3-fluoro-2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 82248809
3-(1,4,5,6-tetrahydropyrimidin-2-yl)propanoic acid;hydrochloride
CID 70356616
3-(2-ethenylanilino)propanoic acid
CID 174297472

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The IUPAC name of 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid (CID 82244461) is 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The canonical SMILES for 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid is O=C(O)CCNc1ccccc1C1=NCCCN1.
What is the InChIKey of 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The InChIKey is REMKTFXDEVCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-12(18)6-9-14-11-5-2-1-4-10(11)13-15-7-3-8-16-13/h1-2,4-5,14H,3,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid is sourced from PubChem (CID 82244461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).