5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

C14H16Cl2N6 — CID 122164615

IUPAC5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(N)n1
InChIInChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKeyYYBKNWXCJMWHIP-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.27
Rot. Bonds2

About 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 122164615) has the molecular formula C14H16Cl2N6 and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID122164615
Molecular FormulaC14H16Cl2N6
Molecular Weight339.23 g/mol
Exact Mass338.08
IUPAC Name5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(N)n1
InChIInChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKeyYYBKNWXCJMWHIP-UHFFFAOYSA-N
XLogP2.27
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 122164615) is 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is YYBKNWXCJMWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20).
What are the key properties of 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 339.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).