2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

C20H24N4O3 — CID 95805927

IUPAC2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(N)=O)c(C)n2)cc1
InChIInChI=1S/C20H24N4O3/c1-13-16(19(21)26)12-22-20(23-13)17-4-3-11-24(17)18(25)10-7-14-5-8-15(27-2)9-6-14/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H2,21,26)/t17-/m0/s1
InChIKeySPMSJFZRHWEYKZ-KRWDZBQOSA-N
MW368.44 g/mol
LogP2.19
Rot. Bonds6

About 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide

2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 95805927) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID95805927
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(N)=O)c(C)n2)cc1
InChIInChI=1S/C20H24N4O3/c1-13-16(19(21)26)12-22-20(23-13)17-4-3-11-24(17)18(25)10-7-14-5-8-15(27-2)9-6-14/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H2,21,26)/t17-/m0/s1
InChIKeySPMSJFZRHWEYKZ-KRWDZBQOSA-N
XLogP2.19
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247543
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637163
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247544
2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 110247808
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
2-[(2S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92636783
2-[(2R)-1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92636784
3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92595620
3-(4-methoxyphenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110240725
2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637229
N,N,4-trimethyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110247791
2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110084529

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 95805927) is 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is COc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(N)=O)c(C)n2)cc1.
What is the InChIKey of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is SPMSJFZRHWEYKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-16(19(21)26)12-22-20(23-13)17-4-3-11-24(17)18(25)10-7-14-5-8-15(27-2)9-6-14/h5-6,8-9,12,17H,3-4,7,10-11H2,1-2H3,(H2,21,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide?
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 95805927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).