5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

C17H12ClN5O2 — CID 66713681

IUPAC5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Nc4ccccc4)ncc3Cl)ccc2o1
InChIInChI=1S/C17H12ClN5O2/c18-12-9-19-16(21-10-4-2-1-3-5-10)23-15(12)20-11-6-7-14-13(8-11)22-17(24)25-14/h1-9H,(H,22,24)(H2,19,20,21,23)
InChIKeyJGRRDMUWGMYPOL-UHFFFAOYSA-N
MW353.77 g/mol
LogP4.05
Rot. Bonds4

About 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713681) has the molecular formula C17H12ClN5O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID66713681
Molecular FormulaC17H12ClN5O2
Molecular Weight353.77 g/mol
Exact Mass353.07
IUPAC Name5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Nc4ccccc4)ncc3Cl)ccc2o1
InChIInChI=1S/C17H12ClN5O2/c18-12-9-19-16(21-10-4-2-1-3-5-10)23-15(12)20-11-6-7-14-13(8-11)22-17(24)25-14/h1-9H,(H,22,24)(H2,19,20,21,23)
InChIKeyJGRRDMUWGMYPOL-UHFFFAOYSA-N
XLogP4.05
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (CID 66713681) is 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Nc3nc(Nc4ccccc4)ncc3Cl)ccc2o1.
What is the InChIKey of 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is JGRRDMUWGMYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2/c18-12-9-19-16(21-10-4-2-1-3-5-10)23-15(12)20-11-6-7-14-13(8-11)22-17(24)25-14/h1-9H,(H,22,24)(H2,19,20,21,23).
What are the key properties of 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 353.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-anilino-5-chloropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).