5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide

C25H26N6O3 — CID 123924697

IUPAC5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(CNC(=O)c2cc(COc3nc(C)cc(NC(C)c4ccccc4)n3)on2)ccn1
InChIInChI=1S/C25H26N6O3/c1-16-11-19(9-10-26-16)14-27-24(32)22-13-21(34-31-22)15-33-25-28-17(2)12-23(30-25)29-18(3)20-7-5-4-6-8-20/h4-13,18H,14-15H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyIRQKPNGUMNPHFZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.16
Rot. Bonds9

About 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide

5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 123924697) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID123924697
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(CNC(=O)c2cc(COc3nc(C)cc(NC(C)c4ccccc4)n3)on2)ccn1
InChIInChI=1S/C25H26N6O3/c1-16-11-19(9-10-26-16)14-27-24(32)22-13-21(34-31-22)15-33-25-28-17(2)12-23(30-25)29-18(3)20-7-5-4-6-8-20/h4-13,18H,14-15H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyIRQKPNGUMNPHFZ-UHFFFAOYSA-N
XLogP4.16
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide (CID 123924697) is 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide is Cc1cc(CNC(=O)c2cc(COc3nc(C)cc(NC(C)c4ccccc4)n3)on2)ccn1.
What is the InChIKey of 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IRQKPNGUMNPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-11-19(9-10-26-16)14-27-24(32)22-13-21(34-31-22)15-33-25-28-17(2)12-23(30-25)29-18(3)20-7-5-4-6-8-20/h4-13,18H,14-15H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide?
5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-6-(1-phenylethylamino)pyrimidin-2-yl]oxymethyl]-N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 123924697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).