4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C24H38ClN7O — CID 90802670

IUPAC4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCC(C)CN(c1nc(N)nc(Nc2ccc(OCC)c(Cl)c2)n1)C(CC)C1CCCN1
InChIInChI=1S/C24H38ClN7O/c1-5-9-16(4)15-32(20(6-2)19-10-8-13-27-19)24-30-22(26)29-23(31-24)28-17-11-12-21(33-7-3)18(25)14-17/h11-12,14,16,19-20,27H,5-10,13,15H2,1-4H3,(H3,26,28,29,30,31)
InChIKeyGSOGXSPNVAAKKZ-UHFFFAOYSA-N
MW476.07 g/mol
LogP5.02
Rot. Bonds12

About 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90802670) has the molecular formula C24H38ClN7O and a molecular weight of 476.07 g/mol. Its IUPAC name is 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID90802670
Molecular FormulaC24H38ClN7O
Molecular Weight476.07 g/mol
Exact Mass475.28
IUPAC Name4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCC(C)CN(c1nc(N)nc(Nc2ccc(OCC)c(Cl)c2)n1)C(CC)C1CCCN1
InChIInChI=1S/C24H38ClN7O/c1-5-9-16(4)15-32(20(6-2)19-10-8-13-27-19)24-30-22(26)29-23(31-24)28-17-11-12-21(33-7-3)18(25)14-17/h11-12,14,16,19-20,27H,5-10,13,15H2,1-4H3,(H3,26,28,29,30,31)
InChIKeyGSOGXSPNVAAKKZ-UHFFFAOYSA-N
XLogP5.02
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90802670) is 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCCC(C)CN(c1nc(N)nc(Nc2ccc(OCC)c(Cl)c2)n1)C(CC)C1CCCN1.
What is the InChIKey of 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GSOGXSPNVAAKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClN7O/c1-5-9-16(4)15-32(20(6-2)19-10-8-13-27-19)24-30-22(26)29-23(31-24)28-17-11-12-21(33-7-3)18(25)14-17/h11-12,14,16,19-20,27H,5-10,13,15H2,1-4H3,(H3,26,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 476.07 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-ethoxyphenyl)-2-N-(2-methylpentyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90802670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).