1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea

C24H34Cl2N8O — CID 25114587

IUPAC1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea
SMILESCN(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H34Cl2N8O/c1-32(15-9-28-24(35)29-18-6-7-19(25)20(26)16-18)14-8-27-21-17-22(33-10-2-3-11-33)31-23(30-21)34-12-4-5-13-34/h6-7,16-17H,2-5,8-15H2,1H3,(H,27,30,31)(H2,28,29,35)
InChIKeyNIHPGADTGOAWJX-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.15
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea

1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea (PubChem CID 25114587) has the molecular formula C24H34Cl2N8O and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea
PubChem CID25114587
Molecular FormulaC24H34Cl2N8O
Molecular Weight521.50 g/mol
Exact Mass520.22
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea
SMILESCN(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H34Cl2N8O/c1-32(15-9-28-24(35)29-18-6-7-19(25)20(26)16-18)14-8-27-21-17-22(33-10-2-3-11-33)31-23(30-21)34-12-4-5-13-34/h6-7,16-17H,2-5,8-15H2,1H3,(H,27,30,31)(H2,28,29,35)
InChIKeyNIHPGADTGOAWJX-UHFFFAOYSA-N
XLogP4.15
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea (CID 25114587) is 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea is CN(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea?
The InChIKey is NIHPGADTGOAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N8O/c1-32(15-9-28-24(35)29-18-6-7-19(25)20(26)16-18)14-8-27-21-17-22(33-10-2-3-11-33)31-23(30-21)34-12-4-5-13-34/h6-7,16-17H,2-5,8-15H2,1H3,(H,27,30,31)(H2,28,29,35).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea?
1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea has a molecular weight of 521.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]urea is sourced from PubChem (CID 25114587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).