3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C17H18N4O3 — CID 122076984

IUPAC3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1
InChIInChI=1S/C17H18N4O3/c1-17(15(22)23)7-8-21(11-17)16(24)20-13-9-18-14(19-10-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyQMTKTOACXYAKGA-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122076984) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122076984
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1
InChIInChI=1S/C17H18N4O3/c1-17(15(22)23)7-8-21(11-17)16(24)20-13-9-18-14(19-10-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyQMTKTOACXYAKGA-UHFFFAOYSA-N
XLogP2.47
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089272
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
3-methyl-1-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080073
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122076984) is 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)C1.
What is the InChIKey of 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QMTKTOACXYAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(15(22)23)7-8-21(11-17)16(24)20-13-9-18-14(19-10-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).