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

C27H24N4O3 — CID 58629255

IUPACmethyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NC(=O)c3ccccc3)cc2)ncn1
InChIInChI=1S/C27H24N4O3/c1-34-27(33)24(16-19-8-4-2-5-9-19)31-25-17-23(28-18-29-25)20-12-14-22(15-13-20)30-26(32)21-10-6-3-7-11-21/h2-15,17-18,24H,16H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyULMROVXBKWVGCR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.59
Rot. Bonds8

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

methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate (PubChem CID 58629255) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
PubChem CID58629255
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Namemethyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NC(=O)c3ccccc3)cc2)ncn1
InChIInChI=1S/C27H24N4O3/c1-34-27(33)24(16-19-8-4-2-5-9-19)31-25-17-23(28-18-29-25)20-12-14-22(15-13-20)30-26(32)21-10-6-3-7-11-21/h2-15,17-18,24H,16H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyULMROVXBKWVGCR-UHFFFAOYSA-N
XLogP4.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
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-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
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
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
3-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-N-phenylbenzene-1,3-dicarboxamide
CID 166327273
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
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate (CID 58629255) is methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NC(=O)c3ccccc3)cc2)ncn1.
What is the InChIKey of methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is ULMROVXBKWVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-34-27(33)24(16-19-8-4-2-5-9-19)31-25-17-23(28-18-29-25)20-12-14-22(15-13-20)30-26(32)21-10-6-3-7-11-21/h2-15,17-18,24H,16H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate?
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 452.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58629255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).