2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C26H23N7O — CID 167652452

IUPAC2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(-c5c(C)noc5C)cc4)n3)n2)n1
InChIInChI=1S/C26H23N7O/c1-16-5-4-6-21(29-16)26-28-14-12-23(32-26)30-22-11-13-27-24(31-22)15-19-7-9-20(10-8-19)25-17(2)33-34-18(25)3/h4-14H,15H2,1-3H3,(H,27,28,30,31,32)
InChIKeyQTTNMONBOVQWLO-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.24
Rot. Bonds6

About 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167652452) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167652452
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(-c5c(C)noc5C)cc4)n3)n2)n1
InChIInChI=1S/C26H23N7O/c1-16-5-4-6-21(29-16)26-28-14-12-23(32-26)30-22-11-13-27-24(31-22)15-19-7-9-20(10-8-19)25-17(2)33-34-18(25)3/h4-14H,15H2,1-3H3,(H,27,28,30,31,32)
InChIKeyQTTNMONBOVQWLO-UHFFFAOYSA-N
XLogP5.24
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167652452) is 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(-c5c(C)noc5C)cc4)n3)n2)n1.
What is the InChIKey of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is QTTNMONBOVQWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-16-5-4-6-21(29-16)26-28-14-12-23(32-26)30-22-11-13-27-24(31-22)15-19-7-9-20(10-8-19)25-17(2)33-34-18(25)3/h4-14H,15H2,1-3H3,(H,27,28,30,31,32).
What are the key properties of 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 449.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167652452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).