4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine

C12H14Cl2N8 — CID 714023

IUPAC4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine
SMILESNc1c(Cl)ncnc1N1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C12H14Cl2N8/c13-9-7(15)11(19-5-17-9)21-1-2-22(4-3-21)12-8(16)10(14)18-6-20-12/h5-6H,1-4,15-16H2
InChIKeyUVXBKQLHVYOBHJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.06
Rot. Bonds2

About 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine

4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine (PubChem CID 714023) has the molecular formula C12H14Cl2N8 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine
PubChem CID714023
Molecular FormulaC12H14Cl2N8
Molecular Weight341.21 g/mol
Exact Mass340.07
IUPAC Name4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine
SMILESNc1c(Cl)ncnc1N1CCN(c2ncnc(Cl)c2N)CC1
InChIInChI=1S/C12H14Cl2N8/c13-9-7(15)11(19-5-17-9)21-1-2-22(4-3-21)12-8(16)10(14)18-6-20-12/h5-6H,1-4,15-16H2
InChIKeyUVXBKQLHVYOBHJ-UHFFFAOYSA-N
XLogP1.06
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine?
The IUPAC name of 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine (CID 714023) is 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine.
What is the SMILES notation for 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine?
The canonical SMILES for 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine is Nc1c(Cl)ncnc1N1CCN(c2ncnc(Cl)c2N)CC1.
What is the InChIKey of 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine?
The InChIKey is UVXBKQLHVYOBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N8/c13-9-7(15)11(19-5-17-9)21-1-2-22(4-3-21)12-8(16)10(14)18-6-20-12/h5-6H,1-4,15-16H2.
What are the key properties of 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine?
4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine has a molecular weight of 341.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-6-chloropyrimidin-5-amine is sourced from PubChem (CID 714023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).