N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

C23H27ClN6O3 — CID 2901943

IUPACN-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C23H27ClN6O3/c1-4-33-23-27-21(25-16-5-10-20(32-3)19(24)15-16)26-22(28-23)30-13-11-29(12-14-30)17-6-8-18(31-2)9-7-17/h5-10,15H,4,11-14H2,1-3H3,(H,25,26,27,28)
InChIKeyMLCOUDSAHVZGSZ-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.01
Rot. Bonds8

About N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 2901943) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
PubChem CID2901943
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C23H27ClN6O3/c1-4-33-23-27-21(25-16-5-10-20(32-3)19(24)15-16)26-22(28-23)30-13-11-29(12-14-30)17-6-8-18(31-2)9-7-17/h5-10,15H,4,11-14H2,1-3H3,(H,25,26,27,28)
InChIKeyMLCOUDSAHVZGSZ-UHFFFAOYSA-N
XLogP4.01
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (CID 2901943) is N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is MLCOUDSAHVZGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-4-33-23-27-21(25-16-5-10-20(32-3)19(24)15-16)26-22(28-23)30-13-11-29(12-14-30)17-6-8-18(31-2)9-7-17/h5-10,15H,4,11-14H2,1-3H3,(H,25,26,27,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?
N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 470.96 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 2901943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).