N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C20H23ClN8 — CID 70815698

IUPACN-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2nccc(-c3ccc(Cl)cc3)n2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-12-10-28(2)11-13-29)26-18-22-9-8-16(23-18)14-4-6-15(21)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,22,23,24,25,26,27)
InChIKeyLCMNPXVSZVEDCQ-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.04
Rot. Bonds5

About N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 70815698) has the molecular formula C20H23ClN8 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID70815698
Molecular FormulaC20H23ClN8
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC NameN-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2nccc(-c3ccc(Cl)cc3)n2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-12-10-28(2)11-13-29)26-18-22-9-8-16(23-18)14-4-6-15(21)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,22,23,24,25,26,27)
InChIKeyLCMNPXVSZVEDCQ-UHFFFAOYSA-N
XLogP3.04
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 70815698) is N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCc1nc(Nc2nccc(-c3ccc(Cl)cc3)n2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is LCMNPXVSZVEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-12-10-28(2)11-13-29)26-18-22-9-8-16(23-18)14-4-6-15(21)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,22,23,24,25,26,27).
What are the key properties of N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 410.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 70815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).