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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Related Compounds

N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]azocane-1-carboxamide
CID 125437876
2-(1-methylimidazol-2-yl)pyridine-4-carboxylic acid
CID 84671306
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide
CID 125176121
N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-4-carboxamide
CID 129487211
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-[4-(dimethylamino)pyrimidin-2-yl]benzamide
CID 122570319
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 125171084
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 125436853
2-[2-[methyl-[3-(1-methylimidazol-2-yl)propyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70736552
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 122572248
4-methoxy-6-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyrimidin-2-amine
CID 154736623
2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70780330
2H-benzotriazol-5-yl-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 77096803

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).