2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine

C21H18Cl2N4O — CID 44528410

IUPAC2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESClc1ccc(CNc2ccnc(NCCc3coc4ccccc34)n2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N4O/c22-16-6-5-14(18(23)11-16)12-26-20-8-10-25-21(27-20)24-9-7-15-13-28-19-4-2-1-3-17(15)19/h1-6,8,10-11,13H,7,9,12H2,(H2,24,25,26,27)
InChIKeyUGEYOKYUNIIMHM-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.80
Rot. Bonds7

About 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine

2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 44528410) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID44528410
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESClc1ccc(CNc2ccnc(NCCc3coc4ccccc34)n2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N4O/c22-16-6-5-14(18(23)11-16)12-26-20-8-10-25-21(27-20)24-9-7-15-13-28-19-4-2-1-3-17(15)19/h1-6,8,10-11,13H,7,9,12H2,(H2,24,25,26,27)
InChIKeyUGEYOKYUNIIMHM-UHFFFAOYSA-N
XLogP5.80
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine (CID 44528410) is 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine is Clc1ccc(CNc2ccnc(NCCc3coc4ccccc34)n2)c(Cl)c1.
What is the InChIKey of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is UGEYOKYUNIIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c22-16-6-5-14(18(23)11-16)12-26-20-8-10-25-21(27-20)24-9-7-15-13-28-19-4-2-1-3-17(15)19/h1-6,8,10-11,13H,7,9,12H2,(H2,24,25,26,27).
What are the key properties of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine?
2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 413.31 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44528410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).