methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate

C14H13ClFN3O3 — CID 87138080

IUPACmethyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H13ClFN3O3/c1-22-13(21)11(6-8-2-4-9(20)5-3-8)18-12-10(16)7-17-14(15)19-12/h2-5,7,11,20H,6H2,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyXOCVJXDNMHXVRB-NSHDSACASA-N
MW325.73 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 87138080) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID87138080
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Namemethyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H13ClFN3O3/c1-22-13(21)11(6-8-2-4-9(20)5-3-8)18-12-10(16)7-17-14(15)19-12/h2-5,7,11,20H,6H2,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyXOCVJXDNMHXVRB-NSHDSACASA-N
XLogP2.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 20689587
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methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
CID 79081259
2-chloro-5-fluoro-N-(3-methylpentan-2-yl)pyrimidin-4-amine
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methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739
N-(2-chloro-5-fluoropyrimidin-4-yl)-1-methylcyclopropane-1-carboxamide
CID 130593845

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate (CID 87138080) is methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is XOCVJXDNMHXVRB-NSHDSACASA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-22-13(21)11(6-8-2-4-9(20)5-3-8)18-12-10(16)7-17-14(15)19-12/h2-5,7,11,20H,6H2,1H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 325.73 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87138080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).