N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine

C13H11ClN4O — CID 135380621

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
SMILESClc1cc(NCCc2ccc3ncoc3c2)ncn1
InChIInChI=1S/C13H11ClN4O/c14-12-6-13(17-7-16-12)15-4-3-9-1-2-10-11(5-9)19-8-18-10/h1-2,5-8H,3-4H2,(H,15,16,17)
InChIKeyZMEWHLZNEJFCOJ-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.93
Rot. Bonds4

About N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine

N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine (PubChem CID 135380621) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
PubChem CID135380621
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
SMILESClc1cc(NCCc2ccc3ncoc3c2)ncn1
InChIInChI=1S/C13H11ClN4O/c14-12-6-13(17-7-16-12)15-4-3-9-1-2-10-11(5-9)19-8-18-10/h1-2,5-8H,3-4H2,(H,15,16,17)
InChIKeyZMEWHLZNEJFCOJ-UHFFFAOYSA-N
XLogP2.93
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
4-N-(1,3-benzoxazol-6-ylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 115265690
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
6-chloro-N-[3-(4-chlorophenyl)propyl]pyrimidin-4-amine
CID 175661994
N-[2-(1,3-benzoxazol-6-yl)ethyl]-4-chlorobenzamide
CID 110790949
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
CID 135380905
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
CID 115120857
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
6-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 59139810

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine (CID 135380621) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine is Clc1cc(NCCc2ccc3ncoc3c2)ncn1.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine?
The InChIKey is ZMEWHLZNEJFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-12-6-13(17-7-16-12)15-4-3-9-1-2-10-11(5-9)19-8-18-10/h1-2,5-8H,3-4H2,(H,15,16,17).
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine has a molecular weight of 274.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine is sourced from PubChem (CID 135380621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).