4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine

C10H9ClN4 — CID 61013625

IUPAC4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ncccn2)c1
InChIInChI=1S/C10H9ClN4/c11-8-3-2-7(12)6-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2,(H,13,14,15)
InChIKeyBVPWDWBNRZMCGB-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.46
Rot. Bonds2

About 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine

4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine (PubChem CID 61013625) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
PubChem CID61013625
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ncccn2)c1
InChIInChI=1S/C10H9ClN4/c11-8-3-2-7(12)6-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2,(H,13,14,15)
InChIKeyBVPWDWBNRZMCGB-UHFFFAOYSA-N
XLogP2.46
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine (CID 61013625) is 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine is Nc1ccc(Cl)c(Nc2ncccn2)c1.
What is the InChIKey of 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine?
The InChIKey is BVPWDWBNRZMCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-8-3-2-7(12)6-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2,(H,13,14,15).
What are the key properties of 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine?
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine has a molecular weight of 220.66 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 61013625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).