methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate

C18H22N4O2 — CID 134560491

IUPACmethyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c1-13(14-7-4-3-5-8-14)20-18-19-11-10-16(21-18)22-12-6-9-15(22)17(23)24-2/h3-5,7-8,10-11,13,15H,6,9,12H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyIEOVGMREXFSUDS-ZFWWWQNUSA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds5

About methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 134560491) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID134560491
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C18H22N4O2/c1-13(14-7-4-3-5-8-14)20-18-19-11-10-16(21-18)22-12-6-9-15(22)17(23)24-2/h3-5,7-8,10-11,13,15H,6,9,12H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyIEOVGMREXFSUDS-ZFWWWQNUSA-N
XLogP2.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 99857386
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
4-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890728
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
4-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112885071
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890732
N-cycloheptyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109304746
methyl 1-pyrimidin-4-ylpiperidine-2-carboxylate
CID 115538188
benzyl (2S)-2-[[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 18342821
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130284682

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 134560491) is methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is IEOVGMREXFSUDS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13(14-7-4-3-5-8-14)20-18-19-11-10-16(21-18)22-12-6-9-15(22)17(23)24-2/h3-5,7-8,10-11,13,15H,6,9,12H2,1-2H3,(H,19,20,21)/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).