5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C17H13ClN6O — CID 70702153

IUPAC5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
InChIInChI=1S/C17H13ClN6O/c18-11-3-1-2-4-12(11)21-15-7-8-19-16(24-15)20-10-5-6-13-14(9-10)23-17(25)22-13/h1-9H,(H2,22,23,25)(H2,19,20,21,24)
InChIKeyIHHQKCHZXRIDLL-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.79
Rot. Bonds4

About 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 70702153) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID70702153
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
InChIInChI=1S/C17H13ClN6O/c18-11-3-1-2-4-12(11)21-15-7-8-19-16(24-15)20-10-5-6-13-14(9-10)23-17(25)22-13/h1-9H,(H2,22,23,25)(H2,19,20,21,24)
InChIKeyIHHQKCHZXRIDLL-UHFFFAOYSA-N
XLogP3.79
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 70702153) is 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1.
What is the InChIKey of 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IHHQKCHZXRIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-11-3-1-2-4-12(11)21-15-7-8-19-16(24-15)20-10-5-6-13-14(9-10)23-17(25)22-13/h1-9H,(H2,22,23,25)(H2,19,20,21,24).
What are the key properties of 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 352.79 g/mol, XLogP of 3.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70702153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).