4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

C17H11ClN4O — CID 2765355

IUPAC4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1
InChIInChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKeyAQVFETGXIRKVAQ-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.19
Rot. Bonds2

About 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine (PubChem CID 2765355) has the molecular formula C17H11ClN4O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
PubChem CID2765355
Molecular FormulaC17H11ClN4O
Molecular Weight322.76 g/mol
Exact Mass322.06
IUPAC Name4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1
InChIInChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKeyAQVFETGXIRKVAQ-UHFFFAOYSA-N
XLogP4.19
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine (CID 2765355) is 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
The InChIKey is AQVFETGXIRKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21).
What are the key properties of 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine?
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine has a molecular weight of 322.76 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 2765355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).