benzoic acid;6-chloropyrimidine-2,4-diamine

C11H11ClN4O2 — CID 139084897

IUPACbenzoic acid;6-chloropyrimidine-2,4-diamine
SMILESNc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C4H5ClN4/c8-7(9)6-4-2-1-3-5-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,8,9);1H,(H4,6,7,8,9)
InChIKeyKRLOKAVIIHHBNA-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.68
Rot. Bonds1

About benzoic acid;6-chloropyrimidine-2,4-diamine

benzoic acid;6-chloropyrimidine-2,4-diamine (PubChem CID 139084897) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is benzoic acid;6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Namebenzoic acid;6-chloropyrimidine-2,4-diamine
PubChem CID139084897
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Namebenzoic acid;6-chloropyrimidine-2,4-diamine
SMILESNc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C4H5ClN4/c8-7(9)6-4-2-1-3-5-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,8,9);1H,(H4,6,7,8,9)
InChIKeyKRLOKAVIIHHBNA-UHFFFAOYSA-N
XLogP1.68
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;6-chloropyrimidine-2,4-diamine?
The IUPAC name of benzoic acid;6-chloropyrimidine-2,4-diamine (CID 139084897) is benzoic acid;6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for benzoic acid;6-chloropyrimidine-2,4-diamine?
The canonical SMILES for benzoic acid;6-chloropyrimidine-2,4-diamine is Nc1cc(Cl)nc(N)n1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;6-chloropyrimidine-2,4-diamine?
The InChIKey is KRLOKAVIIHHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H5ClN4/c8-7(9)6-4-2-1-3-5-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,8,9);1H,(H4,6,7,8,9).
What are the key properties of benzoic acid;6-chloropyrimidine-2,4-diamine?
benzoic acid;6-chloropyrimidine-2,4-diamine has a molecular weight of 266.69 g/mol, XLogP of 1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 139084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).