4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline

C46H53Cl3N10O2 — CID 159954612

IUPAC4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESClc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1NCc1ccccc1.Clc1ncc(Cl)c(NCc2ccccc2)n1.Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C23H26ClN5O.C12H18N2O.C11H9Cl2N3/c24-21-17-26-23(28-22(21)25-16-18-6-2-1-3-7-18)27-19-8-10-20(11-9-19)30-15-14-29-12-4-5-13-29;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;12-9-7-15-11(13)16-10(9)14-6-8-4-2-1-3-5-8/h1-3,6-11,17H,4-5,12-16H2,(H2,25,26,27,28);3-6H,1-2,7-10,13H2;1-5,7H,6H2,(H,14,15,16)
InChIKeyOCOAFCYMGMCXCG-UHFFFAOYSA-N
MW884.36 g/mol
LogP10.10
Rot. Bonds16

About 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline

4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 159954612) has the molecular formula C46H53Cl3N10O2 and a molecular weight of 884.36 g/mol. Its IUPAC name is 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID159954612
Molecular FormulaC46H53Cl3N10O2
Molecular Weight884.36 g/mol
Exact Mass882.34
IUPAC Name4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
SMILESClc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1NCc1ccccc1.Clc1ncc(Cl)c(NCc2ccccc2)n1.Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C23H26ClN5O.C12H18N2O.C11H9Cl2N3/c24-21-17-26-23(28-22(21)25-16-18-6-2-1-3-7-18)27-19-8-10-20(11-9-19)30-15-14-29-12-4-5-13-29;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;12-9-7-15-11(13)16-10(9)14-6-8-4-2-1-3-5-8/h1-3,6-11,17H,4-5,12-16H2,(H2,25,26,27,28);3-6H,1-2,7-10,13H2;1-5,7H,6H2,(H,14,15,16)
InChIKeyOCOAFCYMGMCXCG-UHFFFAOYSA-N
XLogP10.10
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.36
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline (CID 159954612) is 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline is Clc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1NCc1ccccc1.Clc1ncc(Cl)c(NCc2ccccc2)n1.Nc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is OCOAFCYMGMCXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O.C12H18N2O.C11H9Cl2N3/c24-21-17-26-23(28-22(21)25-16-18-6-2-1-3-7-18)27-19-8-10-20(11-9-19)30-15-14-29-12-4-5-13-29;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;12-9-7-15-11(13)16-10(9)14-6-8-4-2-1-3-5-8/h1-3,6-11,17H,4-5,12-16H2,(H2,25,26,27,28);3-6H,1-2,7-10,13H2;1-5,7H,6H2,(H,14,15,16).
What are the key properties of 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline?
4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 884.36 g/mol, XLogP of 10.10, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 159954612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).