(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid

C12H18N4O2 — CID 114085574

IUPAC(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-8-6-16(7-9(8)11(17)18)10-4-5-13-12(14-10)15(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyLUMIACSFINWLDY-RKDXNWHRSA-N
MW250.30 g/mol
LogP0.70
Rot. Bonds3

About (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085574) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085574
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-8-6-16(7-9(8)11(17)18)10-4-5-13-12(14-10)15(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyLUMIACSFINWLDY-RKDXNWHRSA-N
XLogP0.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid (CID 114085574) is (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LUMIACSFINWLDY-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-6-16(7-9(8)11(17)18)10-4-5-13-12(14-10)15(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).