4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C21H26N6O — CID 44578651

IUPAC4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)n1C(C)C
InChIInChI=1S/C21H26N6O/c1-15(2)27-16(3)23-14-20(27)19-8-9-22-21(25-19)24-17-4-6-18(7-5-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,24,25)
InChIKeyDFCUTNCAGIEUFG-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.81
Rot. Bonds5

About 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 44578651) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID44578651
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)n1C(C)C
InChIInChI=1S/C21H26N6O/c1-15(2)27-16(3)23-14-20(27)19-8-9-22-21(25-19)24-17-4-6-18(7-5-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,24,25)
InChIKeyDFCUTNCAGIEUFG-UHFFFAOYSA-N
XLogP3.81
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 44578651) is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)n1C(C)C.
What is the InChIKey of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is DFCUTNCAGIEUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(2)27-16(3)23-14-20(27)19-8-9-22-21(25-19)24-17-4-6-18(7-5-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,24,25).
What are the key properties of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 378.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 44578651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).