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

C16H22N4O3 — CID 74238233

IUPAC(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H22N4O3/c1-9-11(6-17-16(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(8-20)15(22)23/h6,10,12-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyUQICHHPZDFIBFY-QWHCGFSZSA-N
MW318.38 g/mol
LogP1.03
Rot. Bonds4

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

(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 74238233) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID74238233
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H22N4O3/c1-9-11(6-17-16(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(8-20)15(22)23/h6,10,12-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyUQICHHPZDFIBFY-QWHCGFSZSA-N
XLogP1.03
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 133122270
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 78086935
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
(2R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid
CID 97271863
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 56878787
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
CID 97126317
ethyl 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 72879162
(3R,4R)-4-cyclopropyl-1-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979141

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 74238233) is (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid is Cc1nc(N(C)C)ncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UQICHHPZDFIBFY-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9-11(6-17-16(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(8-20)15(22)23/h6,10,12-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 74238233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).