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

C26H28N4O3 — CID 92637163

IUPAC2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1
InChIInChI=1S/C26H28N4O3/c1-18-22(26(32)29-20-7-4-3-5-8-20)17-27-25(28-18)23-9-6-16-30(23)24(31)15-12-19-10-13-21(33-2)14-11-19/h3-5,7-8,10-11,13-14,17,23H,6,9,12,15-16H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyBWKVEWDXWZCIJV-QHCPKHFHSA-N
MW444.54 g/mol
LogP4.34
Rot. Bonds7

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

2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 92637163) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
PubChem CID92637163
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1
InChIInChI=1S/C26H28N4O3/c1-18-22(26(32)29-20-7-4-3-5-8-20)17-27-25(28-18)23-9-6-16-30(23)24(31)15-12-19-10-13-21(33-2)14-11-19/h3-5,7-8,10-11,13-14,17,23H,6,9,12,15-16H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyBWKVEWDXWZCIJV-QHCPKHFHSA-N
XLogP4.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637229
4-methyl-N-phenyl-2-[(2R)-1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92637317
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 95805927
2-[1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 110247652
2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637333
4-[1-[3-(4-chlorophenyl)propanoyl]pyrrolidin-2-yl]-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 155982964
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637297
4-methyl-N-phenyl-2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639795
N-(4-fluorophenyl)-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637215
4-methyl-2-[1-[3-(2-oxo-1-pyridinyl)propanoyl]piperidin-2-yl]-N-phenylpyrimidine-5-carboxamide
CID 110084560
4-methyl-2-[1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]pyrrolidin-2-yl]-N-phenylpyrimidine-5-carboxamide
CID 110084518
4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-N-phenylpyrimidine-5-carboxamide
CID 110247436

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide (CID 92637163) is 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide is COc1ccc(CCC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1.
What is the InChIKey of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is BWKVEWDXWZCIJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-22(26(32)29-20-7-4-3-5-8-20)17-27-25(28-18)23-9-6-16-30(23)24(31)15-12-19-10-13-21(33-2)14-11-19/h3-5,7-8,10-11,13-14,17,23H,6,9,12,15-16H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.34, 7 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-methyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 92637163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).