2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid

C13H18N4O2 — CID 116975328

IUPAC2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid
SMILESCN1CCC(c2cnc(NC3CC3C(=O)O)nc2)C1
InChIInChI=1S/C13H18N4O2/c1-17-3-2-8(7-17)9-5-14-13(15-6-9)16-11-4-10(11)12(18)19/h5-6,8,10-11H,2-4,7H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyPHGYBLRCJQCZOX-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.78
Rot. Bonds4

About 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid

2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 116975328) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid
PubChem CID116975328
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid
SMILESCN1CCC(c2cnc(NC3CC3C(=O)O)nc2)C1
InChIInChI=1S/C13H18N4O2/c1-17-3-2-8(7-17)9-5-14-13(15-6-9)16-11-4-10(11)12(18)19/h5-6,8,10-11H,2-4,7H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyPHGYBLRCJQCZOX-UHFFFAOYSA-N
XLogP0.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methylpyrimidin-2-yl)amino]cyclopropane-1-carboxylic acid
CID 116975310
2-[4-(1-methylpiperidin-3-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988205
2-[4-(1-methylpiperidin-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988137
1-methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
5-(1-methylpiperidin-4-yl)-N-(5-methyl-1-propan-2-ylpiperidin-3-yl)pyrimidin-2-amine
CID 155740022
N-(azetidin-3-yl)-5-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CID 116974693
ethane;5-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidin-2-amine
CID 143709690
1-cyclobutyl-2-methylpropan-1-one;N-(5-ethyl-1-methylpiperidin-3-yl)-5-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CID 155740958
3-[(5-methylpyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66030583
2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 116889343
5-(1-methylpiperidin-3-yl)pyridine-3-carboxylic acid
CID 115032031
6-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 61465352

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid (CID 116975328) is 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid is CN1CCC(c2cnc(NC3CC3C(=O)O)nc2)C1.
What is the InChIKey of 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is PHGYBLRCJQCZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17-3-2-8(7-17)9-5-14-13(15-6-9)16-11-4-10(11)12(18)19/h5-6,8,10-11H,2-4,7H2,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid?
2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116975328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).