1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid

C18H22N4O2 — CID 137341839

IUPAC1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCc1cnc(N2CCC(C(=O)O)(c3ccccc3)C2)nc1N(C)C
InChIInChI=1S/C18H22N4O2/c1-13-11-19-17(20-15(13)21(2)3)22-10-9-18(12-22,16(23)24)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,23,24)
InChIKeySMEQFJFSWNGTJV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid

1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 137341839) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID137341839
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCc1cnc(N2CCC(C(=O)O)(c3ccccc3)C2)nc1N(C)C
InChIInChI=1S/C18H22N4O2/c1-13-11-19-17(20-15(13)21(2)3)22-10-9-18(12-22,16(23)24)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,23,24)
InChIKeySMEQFJFSWNGTJV-UHFFFAOYSA-N
XLogP2.08
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid (CID 137341839) is 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid is Cc1cnc(N2CCC(C(=O)O)(c3ccccc3)C2)nc1N(C)C.
What is the InChIKey of 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is SMEQFJFSWNGTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-11-19-17(20-15(13)21(2)3)22-10-9-18(12-22,16(23)24)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,23,24).
What are the key properties of 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid?
1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 137341839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).