N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine

C21H20N6O — CID 138682103

IUPACN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NCc2ccc(Cc3cc(-c4cccnc4N)on3)cc2)n1
InChIInChI=1S/C21H20N6O/c1-14-23-10-8-20(26-14)25-13-16-6-4-15(5-7-16)11-17-12-19(28-27-17)18-3-2-9-24-21(18)22/h2-10,12H,11,13H2,1H3,(H2,22,24)(H,23,25,26)
InChIKeyLXDXBJYZDLKLKJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.62
Rot. Bonds6

About N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine

N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 138682103) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine
PubChem CID138682103
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(NCc2ccc(Cc3cc(-c4cccnc4N)on3)cc2)n1
InChIInChI=1S/C21H20N6O/c1-14-23-10-8-20(26-14)25-13-16-6-4-15(5-7-16)11-17-12-19(28-27-17)18-3-2-9-24-21(18)22/h2-10,12H,11,13H2,1H3,(H2,22,24)(H,23,25,26)
InChIKeyLXDXBJYZDLKLKJ-UHFFFAOYSA-N
XLogP3.62
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine (CID 138682103) is N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine is Cc1nccc(NCc2ccc(Cc3cc(-c4cccnc4N)on3)cc2)n1.
What is the InChIKey of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is LXDXBJYZDLKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-23-10-8-20(26-14)25-13-16-6-4-15(5-7-16)11-17-12-19(28-27-17)18-3-2-9-24-21(18)22/h2-10,12H,11,13H2,1H3,(H2,22,24)(H,23,25,26).
What are the key properties of N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine?
N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 372.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenyl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 138682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).