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

C18H19ClN8 — CID 162265467

IUPAC5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4cnc(Cl)nc4)c3)CC2)c(N)n1
InChIInChI=1S/C18H19ClN8/c19-17-22-9-13(10-23-17)12-2-1-3-14(8-12)26-4-6-27(7-5-26)15-11-24-18(21)25-16(15)20/h1-3,8-11H,4-7H2,(H4,20,21,24,25)
InChIKeyZZVQNBSVOSNTLV-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.08
Rot. Bonds3

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

5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 162265467) has the molecular formula C18H19ClN8 and a molecular weight of 382.86 g/mol. Its IUPAC name is 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID162265467
Molecular FormulaC18H19ClN8
Molecular Weight382.86 g/mol
Exact Mass382.14
IUPAC Name5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4cnc(Cl)nc4)c3)CC2)c(N)n1
InChIInChI=1S/C18H19ClN8/c19-17-22-9-13(10-23-17)12-2-1-3-14(8-12)26-4-6-27(7-5-26)15-11-24-18(21)25-16(15)20/h1-3,8-11H,4-7H2,(H4,20,21,24,25)
InChIKeyZZVQNBSVOSNTLV-UHFFFAOYSA-N
XLogP2.08
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 162265467) is 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(-c4cnc(Cl)nc4)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is ZZVQNBSVOSNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8/c19-17-22-9-13(10-23-17)12-2-1-3-14(8-12)26-4-6-27(7-5-26)15-11-24-18(21)25-16(15)20/h1-3,8-11H,4-7H2,(H4,20,21,24,25).
What are the key properties of 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 382.86 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2-chloropyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162265467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).