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

C20H23ClN8 — CID 70816321

IUPACN-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncncc2-c2ccccc2Cl)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-10-8-28(2)9-11-29)26-18-15(12-22-13-23-18)14-6-4-5-7-16(14)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,24,25,26,27)
InChIKeyKSWMKISXBFIDFQ-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.04
Rot. Bonds5

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

N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 70816321) has the molecular formula C20H23ClN8 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID70816321
Molecular FormulaC20H23ClN8
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC NameN-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncncc2-c2ccccc2Cl)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-10-8-28(2)9-11-29)26-18-15(12-22-13-23-18)14-6-4-5-7-16(14)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,24,25,26,27)
InChIKeyKSWMKISXBFIDFQ-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-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 70816321) is N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCc1nc(Nc2ncncc2-c2ccccc2Cl)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is KSWMKISXBFIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8/c1-3-17-24-19(27-20(25-17)29-10-8-28(2)9-11-29)26-18-15(12-22-13-23-18)14-6-4-5-7-16(14)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,24,25,26,27).
What are the key properties of N-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
N-[5-(2-chlorophenyl)pyrimidin-4-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-[5-(2-chlorophenyl)pyrimidin-4-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 70816321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).