2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C20H19ClN4O2 — CID 112901485

IUPAC2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESClc1cccc(CCNc2nccc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C20H19ClN4O2/c21-15-3-1-2-14(12-15)6-8-22-20-23-9-7-19(25-20)24-16-4-5-17-18(13-16)27-11-10-26-17/h1-5,7,9,12-13H,6,8,10-11H2,(H2,22,23,24,25)
InChIKeyISNJSQMSHDTTAX-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.30
Rot. Bonds6

About 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 112901485) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID112901485
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESClc1cccc(CCNc2nccc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C20H19ClN4O2/c21-15-3-1-2-14(12-15)6-8-22-20-23-9-7-19(25-20)24-16-4-5-17-18(13-16)27-11-10-26-17/h1-5,7,9,12-13H,6,8,10-11H2,(H2,22,23,24,25)
InChIKeyISNJSQMSHDTTAX-UHFFFAOYSA-N
XLogP4.30
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895328
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine
CID 112926544
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112901452
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901448
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895552
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901450
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 112901485) is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is Clc1cccc(CCNc2nccc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is ISNJSQMSHDTTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-15-3-1-2-14(12-15)6-8-22-20-23-9-7-19(25-20)24-16-4-5-17-18(13-16)27-11-10-26-17/h1-5,7,9,12-13H,6,8,10-11H2,(H2,22,23,24,25).
What are the key properties of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 382.85 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112901485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).