4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine

C17H22N4O2 — CID 112901347

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1nccc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)17-18-8-7-16(20-17)19-13-5-6-14-15(11-13)23-12-22-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyCSYJTJGAMVLROK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.58
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine (PubChem CID 112901347) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
PubChem CID112901347
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1nccc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)17-18-8-7-16(20-17)19-13-5-6-14-15(11-13)23-12-22-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyCSYJTJGAMVLROK-UHFFFAOYSA-N
XLogP3.58
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901239
4-N-(4-chlorophenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901298
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895552
4-N-(2,5-dimethylphenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901279
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112847620
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
CID 112864267
4-N-(2,6-dichlorophenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901361

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine (CID 112901347) is 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine is CCCN(CCC)c1nccc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is CSYJTJGAMVLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)17-18-8-7-16(20-17)19-13-5-6-14-15(11-13)23-12-22-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine has a molecular weight of 314.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 112901347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).