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

C21H25N5O4 — CID 92640153

IUPAC2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)CNC(C)=O)C2)nc1C
InChIInChI=1S/C21H25N5O4/c1-13-16(21(29)25-17-6-4-5-7-18(17)30-3)10-23-20(24-13)15-8-9-26(12-15)19(28)11-22-14(2)27/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,27)(H,25,29)/t15-/m0/s1
InChIKeyHDMRZCIQRGFRDJ-HNNXBMFYSA-N
MW411.46 g/mol
LogP1.50
Rot. Bonds6

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

2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 92640153) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID92640153
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)CNC(C)=O)C2)nc1C
InChIInChI=1S/C21H25N5O4/c1-13-16(21(29)25-17-6-4-5-7-18(17)30-3)10-23-20(24-13)15-8-9-26(12-15)19(28)11-22-14(2)27/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,27)(H,25,29)/t15-/m0/s1
InChIKeyHDMRZCIQRGFRDJ-HNNXBMFYSA-N
XLogP1.50
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640165
2-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92636430
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110250622
N-(2-methoxyphenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250625
N-(2-methoxyphenyl)-4-methyl-2-(1-propanoylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110084783
N-(2-methoxyphenyl)-2-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 92639521
N-(2-methoxyphenyl)-4-methyl-2-[(3S)-1-(1-methylimidazole-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92640136
N-(2-methoxyphenyl)-4-methyl-2-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250619
2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088679
2-[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640207
N-(2-methoxyphenyl)-4-methyl-2-(1-pyridin-3-ylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 110253210
N-(2-methoxyphenyl)-4-methyl-2-[(2R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92636526

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (CID 92640153) is 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)CNC(C)=O)C2)nc1C.
What is the InChIKey of 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is HDMRZCIQRGFRDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-16(21(29)25-17-6-4-5-7-18(17)30-3)10-23-20(24-13)15-8-9-26(12-15)19(28)11-22-14(2)27/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,27)(H,25,29)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92640153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).