2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C16H18N4O2 — CID 72890146

IUPAC2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H](c3ccccc3)[C@@H](N)C2)n1
InChIInChI=1S/C16H18N4O2/c1-10-7-14(15(21)22)19-16(18-10)20-8-12(13(17)9-20)11-5-3-2-4-6-11/h2-7,12-13H,8-9,17H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyRGRIVXIUNDNZTD-OLZOCXBDSA-N
MW298.35 g/mol
LogP1.41
Rot. Bonds3

About 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 72890146) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID72890146
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H](c3ccccc3)[C@@H](N)C2)n1
InChIInChI=1S/C16H18N4O2/c1-10-7-14(15(21)22)19-16(18-10)20-8-12(13(17)9-20)11-5-3-2-4-6-11/h2-7,12-13H,8-9,17H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyRGRIVXIUNDNZTD-OLZOCXBDSA-N
XLogP1.41
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107554334
2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 170364036
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
1-[(2R)-4-(4,6-dimethylpyrimidin-2-yl)-2-phenylpiperazin-1-yl]ethanone
CID 124985315
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 120746633
2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 175930848
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 120749362
2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162662460

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 72890146) is 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C[C@H](c3ccccc3)[C@@H](N)C2)n1.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is RGRIVXIUNDNZTD-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-7-14(15(21)22)19-16(18-10)20-8-12(13(17)9-20)11-5-3-2-4-6-11/h2-7,12-13H,8-9,17H2,1H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 72890146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).