N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid

C22H27N5O3 — CID 171325246

IUPACN-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid
SMILESCOC1CCC(n2ccnc2-c2cnc(NCc3ccccc3)nc2)CC1.O=CO
InChIInChI=1S/C21H25N5O.CH2O2/c1-27-19-9-7-18(8-10-19)26-12-11-22-20(26)17-14-24-21(25-15-17)23-13-16-5-3-2-4-6-16;2-1-3/h2-6,11-12,14-15,18-19H,7-10,13H2,1H3,(H,23,24,25);1H,(H,2,3)
InChIKeyLTWFWYMUNSTNLT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.78
Rot. Bonds6

About N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid

N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid (PubChem CID 171325246) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid.

Molecular Properties

Compound NameN-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid
PubChem CID171325246
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid
SMILESCOC1CCC(n2ccnc2-c2cnc(NCc3ccccc3)nc2)CC1.O=CO
InChIInChI=1S/C21H25N5O.CH2O2/c1-27-19-9-7-18(8-10-19)26-12-11-22-20(26)17-14-24-21(25-15-17)23-13-16-5-3-2-4-6-16;2-1-3/h2-6,11-12,14-15,18-19H,7-10,13H2,1H3,(H,23,24,25);1H,(H,2,3)
InChIKeyLTWFWYMUNSTNLT-UHFFFAOYSA-N
XLogP3.78
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyridine
CID 165419000
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
2-[4-[1-(4-methoxycyclohexyl)imidazol-2-yl]phenyl]ethanamine
CID 165417099
N-benzyl-5-[1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
CID 95555822
N-benzyl-5-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-2-yl]pyrimidin-2-amine
CID 95555823
N-benzyl-1-cyclopropylimidazol-2-amine
CID 106555906
2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid
CID 171707581
5-chloro-2-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyridine
CID 165419504
N-[(1-cyclopropylimidazol-2-yl)methyl]-1-phenylmethanamine
CID 165476027
formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
CID 154919892
5-[1-(4-methoxycyclohexyl)imidazol-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 165421719
formic acid;2-[[4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]methyl]pyridine
CID 154923864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid?
The IUPAC name of N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid (CID 171325246) is N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid.
What is the SMILES notation for N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid?
The canonical SMILES for N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid is COC1CCC(n2ccnc2-c2cnc(NCc3ccccc3)nc2)CC1.O=CO.
What is the InChIKey of N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid?
The InChIKey is LTWFWYMUNSTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.CH2O2/c1-27-19-9-7-18(8-10-19)26-12-11-22-20(26)17-14-24-21(25-15-17)23-13-16-5-3-2-4-6-16;2-1-3/h2-6,11-12,14-15,18-19H,7-10,13H2,1H3,(H,23,24,25);1H,(H,2,3).
What are the key properties of N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid?
N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid has a molecular weight of 409.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid is sourced from PubChem (CID 171325246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).