N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine

C12H13ClN4 — CID 117224110

IUPACN'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1ncc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H13ClN4/c13-11-3-1-2-9(6-11)10-7-16-12(17-8-10)15-5-4-14/h1-3,6-8H,4-5,14H2,(H,15,16,17)
InChIKeyUGIALKUFBQJQHL-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.17
Rot. Bonds4

About N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine

N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 117224110) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID117224110
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC NameN'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1ncc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H13ClN4/c13-11-3-1-2-9(6-11)10-7-16-12(17-8-10)15-5-4-14/h1-3,6-8H,4-5,14H2,(H,15,16,17)
InChIKeyUGIALKUFBQJQHL-UHFFFAOYSA-N
XLogP2.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 117224110) is N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine is NCCNc1ncc(-c2cccc(Cl)c2)cn1.
What is the InChIKey of N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is UGIALKUFBQJQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-11-3-1-2-9(6-11)10-7-16-12(17-8-10)15-5-4-14/h1-3,6-8H,4-5,14H2,(H,15,16,17).
What are the key properties of N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 117224110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).