3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine

C13H18Cl2N8 — CID 91300320

IUPAC3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine
SMILESCC(N)C(CCN)(c1ncnc(Cl)c1N)c1ncnc(Cl)c1N
InChIInChI=1S/C13H18Cl2N8/c1-6(17)13(2-3-16,9-7(18)11(14)22-4-20-9)10-8(19)12(15)23-5-21-10/h4-6H,2-3,16-19H2,1H3
InChIKeyLGJJXJHWKKGJTR-UHFFFAOYSA-N
MW357.25 g/mol
LogP0.72
Rot. Bonds5

About 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine

3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine (PubChem CID 91300320) has the molecular formula C13H18Cl2N8 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine
PubChem CID91300320
Molecular FormulaC13H18Cl2N8
Molecular Weight357.25 g/mol
Exact Mass356.10
IUPAC Name3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine
SMILESCC(N)C(CCN)(c1ncnc(Cl)c1N)c1ncnc(Cl)c1N
InChIInChI=1S/C13H18Cl2N8/c1-6(17)13(2-3-16,9-7(18)11(14)22-4-20-9)10-8(19)12(15)23-5-21-10/h4-6H,2-3,16-19H2,1H3
InChIKeyLGJJXJHWKKGJTR-UHFFFAOYSA-N
XLogP0.72
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine?
The IUPAC name of 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine (CID 91300320) is 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine.
What is the SMILES notation for 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine?
The canonical SMILES for 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine is CC(N)C(CCN)(c1ncnc(Cl)c1N)c1ncnc(Cl)c1N.
What is the InChIKey of 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine?
The InChIKey is LGJJXJHWKKGJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N8/c1-6(17)13(2-3-16,9-7(18)11(14)22-4-20-9)10-8(19)12(15)23-5-21-10/h4-6H,2-3,16-19H2,1H3.
What are the key properties of 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine?
3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine has a molecular weight of 357.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(5-amino-6-chloropyrimidin-4-yl)pentane-1,4-diamine is sourced from PubChem (CID 91300320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).