2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H18N6O2 — CID 70730144

IUPAC2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCn1ccnc1C(Nc1nccc(-c2cc(C(=O)O)ccn2)n1)C1CC1
InChIInChI=1S/C18H18N6O2/c1-24-9-8-20-16(24)15(11-2-3-11)23-18-21-7-5-13(22-18)14-10-12(17(25)26)4-6-19-14/h4-11,15H,2-3H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyPLKBSVYWDBBELS-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70730144) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70730144
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCn1ccnc1C(Nc1nccc(-c2cc(C(=O)O)ccn2)n1)C1CC1
InChIInChI=1S/C18H18N6O2/c1-24-9-8-20-16(24)15(11-2-3-11)23-18-21-7-5-13(22-18)14-10-12(17(25)26)4-6-19-14/h4-11,15H,2-3H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyPLKBSVYWDBBELS-UHFFFAOYSA-N
XLogP2.53
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70730144) is 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is Cn1ccnc1C(Nc1nccc(-c2cc(C(=O)O)ccn2)n1)C1CC1.
What is the InChIKey of 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is PLKBSVYWDBBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-24-9-8-20-16(24)15(11-2-3-11)23-18-21-7-5-13(22-18)14-10-12(17(25)26)4-6-19-14/h4-11,15H,2-3H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70730144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).