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

C14H17ClN6 — CID 155552787

IUPAC5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c(N)n1
InChIInChI=1S/C14H17ClN6/c15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16/h1-3,8-9H,4-7H2,(H4,16,17,18,19)
InChIKeyVTPXGEYQTXQPDX-UHFFFAOYSA-N
MW304.79 g/mol
LogP1.62
Rot. Bonds2

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

5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 155552787) has the molecular formula C14H17ClN6 and a molecular weight of 304.79 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID155552787
Molecular FormulaC14H17ClN6
Molecular Weight304.79 g/mol
Exact Mass304.12
IUPAC Name5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c(N)n1
InChIInChI=1S/C14H17ClN6/c15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16/h1-3,8-9H,4-7H2,(H4,16,17,18,19)
InChIKeyVTPXGEYQTXQPDX-UHFFFAOYSA-N
XLogP1.62
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 155552787) is 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is VTPXGEYQTXQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6/c15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16/h1-3,8-9H,4-7H2,(H4,16,17,18,19).
What are the key properties of 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 304.79 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155552787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).