(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid

C15H18N4O3 — CID 40788632

IUPAC(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid
SMILESCCOc1ccc(Nc2ncc([C@H](N)CC(=O)O)cn2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-12-5-3-11(4-6-12)19-15-17-8-10(9-18-15)13(16)7-14(20)21/h3-6,8-9,13H,2,7,16H2,1H3,(H,20,21)(H,17,18,19)/t13-/m1/s1
InChIKeyMTCIPFHQLDDPKY-CYBMUJFWSA-N
MW302.33 g/mol
LogP2.09
Rot. Bonds7

About (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid

(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid (PubChem CID 40788632) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid
PubChem CID40788632
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid
SMILESCCOc1ccc(Nc2ncc([C@H](N)CC(=O)O)cn2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-12-5-3-11(4-6-12)19-15-17-8-10(9-18-15)13(16)7-14(20)21/h3-6,8-9,13H,2,7,16H2,1H3,(H,20,21)(H,17,18,19)/t13-/m1/s1
InChIKeyMTCIPFHQLDDPKY-CYBMUJFWSA-N
XLogP2.09
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid
CID 40788620
(3R)-3-amino-3-[2-(4-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801447
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
2-(4-ethoxyanilino)-N-propylpyrimidine-5-carboxamide
CID 109246599
(3S)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581848
(3R)-3-amino-3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 26581852
(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801390
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
CID 3563423
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyanilino)pyrimidine-5-carboxamide
CID 109252791
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid (CID 40788632) is (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid is CCOc1ccc(Nc2ncc([C@H](N)CC(=O)O)cn2)cc1.
What is the InChIKey of (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid?
The InChIKey is MTCIPFHQLDDPKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-12-5-3-11(4-6-12)19-15-17-8-10(9-18-15)13(16)7-14(20)21/h3-6,8-9,13H,2,7,16H2,1H3,(H,20,21)(H,17,18,19)/t13-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid?
(3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-(4-ethoxyanilino)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 40788632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).