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

C21H21ClN4O2 — CID 112926544

IUPAC2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-11-20(25-17-5-6-18-19(13-17)28-10-9-27-18)26-21(24-14)23-8-7-15-3-2-4-16(22)12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,24,25,26)
InChIKeyYKVMFMNKRUPYRG-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.61
Rot. Bonds6

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

2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112926544) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112926544
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-11-20(25-17-5-6-18-19(13-17)28-10-9-27-18)26-21(24-14)23-8-7-15-3-2-4-16(22)12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,24,25,26)
InChIKeyYKVMFMNKRUPYRG-UHFFFAOYSA-N
XLogP4.61
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112901485
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924464
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 112907073
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
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926552
2-N-(4-chlorophenyl)-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112926476
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682

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)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine (CID 112926544) is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-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)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is YKVMFMNKRUPYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14-11-20(25-17-5-6-18-19(13-17)28-10-9-27-18)26-21(24-14)23-8-7-15-3-2-4-16(22)12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine?
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 396.88 g/mol, XLogP of 4.61, 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)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).