N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine

C12H10N4O — CID 174726564

IUPACN-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
SMILESc1ncc(CNc2ccc3ncoc3c2)cn1
InChIInChI=1S/C12H10N4O/c1-2-11-12(17-8-16-11)3-10(1)15-6-9-4-13-7-14-5-9/h1-5,7-8,15H,6H2
InChIKeyHAETWRYFJOOOEA-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.23
Rot. Bonds3

About N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine

N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 174726564) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
PubChem CID174726564
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC NameN-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
SMILESc1ncc(CNc2ccc3ncoc3c2)cn1
InChIInChI=1S/C12H10N4O/c1-2-11-12(17-8-16-11)3-10(1)15-6-9-4-13-7-14-5-9/h1-5,7-8,15H,6H2
InChIKeyHAETWRYFJOOOEA-UHFFFAOYSA-N
XLogP2.23
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine (CID 174726564) is N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine is c1ncc(CNc2ccc3ncoc3c2)cn1.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is HAETWRYFJOOOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-2-11-12(17-8-16-11)3-10(1)15-6-9-4-13-7-14-5-9/h1-5,7-8,15H,6H2.
What are the key properties of N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine?
N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 226.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 174726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).