1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H21FN4O3 — CID 78086935

IUPAC1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1CC(C(=O)O)C(c2cccc(F)c2)C1
InChIInChI=1S/C19H21FN4O3/c1-11-14(8-21-19(22-11)23(2)3)17(25)24-9-15(16(10-24)18(26)27)12-5-4-6-13(20)7-12/h4-8,15-16H,9-10H2,1-3H3,(H,26,27)
InChIKeyQAWWRWMOVVULSM-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.93
Rot. Bonds4

About 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 78086935) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID78086935
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1CC(C(=O)O)C(c2cccc(F)c2)C1
InChIInChI=1S/C19H21FN4O3/c1-11-14(8-21-19(22-11)23(2)3)17(25)24-9-15(16(10-24)18(26)27)12-5-4-6-13(20)7-12/h4-8,15-16H,9-10H2,1-3H3,(H,26,27)
InChIKeyQAWWRWMOVVULSM-UHFFFAOYSA-N
XLogP1.93
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 74238233
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728339
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 133122270
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 78086935) is 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is Cc1nc(N(C)C)ncc1C(=O)N1CC(C(=O)O)C(c2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAWWRWMOVVULSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-11-14(8-21-19(22-11)23(2)3)17(25)24-9-15(16(10-24)18(26)27)12-5-4-6-13(20)7-12/h4-8,15-16H,9-10H2,1-3H3,(H,26,27).
What are the key properties of 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 78086935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).