(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C14H20N4O2 — CID 72934948

IUPAC(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCNc1cc(C)nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1
InChIInChI=1S/C14H20N4O2/c1-8-5-12(15-2)17-14(16-8)18-6-10(9-3-4-9)11(7-18)13(19)20/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)(H,15,16,17)/t10-,11+/m0/s1
InChIKeySBDLHUFZKYWHBC-WDEREUQCSA-N
MW276.34 g/mol
LogP1.37
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 72934948) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID72934948
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCNc1cc(C)nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1
InChIInChI=1S/C14H20N4O2/c1-8-5-12(15-2)17-14(16-8)18-6-10(9-3-4-9)11(7-18)13(19)20/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)(H,15,16,17)/t10-,11+/m0/s1
InChIKeySBDLHUFZKYWHBC-WDEREUQCSA-N
XLogP1.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 72934948) is (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CNc1cc(C)nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SBDLHUFZKYWHBC-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-8-5-12(15-2)17-14(16-8)18-6-10(9-3-4-9)11(7-18)13(19)20/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)(H,15,16,17)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72934948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).