methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate

C21H19N3O3 — CID 86604686

IUPACmethyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-10,12-14,19H,11H2,1H3,(H,22,23,24)/t19-/m0/s1
InChIKeyIHGALHLNIGQJDZ-IBGZPJMESA-N
MW361.40 g/mol
LogP3.15
Rot. Bonds7

About methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate

methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate (PubChem CID 86604686) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
PubChem CID86604686
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-10,12-14,19H,11H2,1H3,(H,22,23,24)/t19-/m0/s1
InChIKeyIHGALHLNIGQJDZ-IBGZPJMESA-N
XLogP3.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 172934640
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 163498504
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate (CID 86604686) is methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1.
What is the InChIKey of methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is IHGALHLNIGQJDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-10,12-14,19H,11H2,1H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 361.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 86604686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).