methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate

C24H25N3O4 — CID 11223865

IUPACmethyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc(C)c(C(=O)OC)c(-c2ccccc2)n1
InChIInChI=1S/C24H25N3O4/c1-4-31-22(28)19(15-17-11-7-5-8-12-17)26-24-25-16(2)20(23(29)30-3)21(27-24)18-13-9-6-10-14-18/h5-14,19H,4,15H2,1-3H3,(H,25,26,27)/t19-/m0/s1
InChIKeyXVAGJGGOSBOCRI-IBGZPJMESA-N
MW419.48 g/mol
LogP3.82
Rot. Bonds8

About methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate

methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 11223865) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID11223865
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc(C)c(C(=O)OC)c(-c2ccccc2)n1
InChIInChI=1S/C24H25N3O4/c1-4-31-22(28)19(15-17-11-7-5-8-12-17)26-24-25-16(2)20(23(29)30-3)21(27-24)18-13-9-6-10-14-18/h5-14,19H,4,15H2,1-3H3,(H,25,26,27)/t19-/m0/s1
InChIKeyXVAGJGGOSBOCRI-IBGZPJMESA-N
XLogP3.82
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
CID 154709525
CID 154709525
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 11223865) is methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)[C@H](Cc1ccccc1)Nc1nc(C)c(C(=O)OC)c(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is XVAGJGGOSBOCRI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-31-22(28)19(15-17-11-7-5-8-12-17)26-24-25-16(2)20(23(29)30-3)21(27-24)18-13-9-6-10-14-18/h5-14,19H,4,15H2,1-3H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate?
methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 11223865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).