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

C17H22N4O2 — CID 112901239

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)16-7-8-18-17(20-16)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)
InChIKeyWBBTWHPZRDDDJQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.58
Rot. Bonds7

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

2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine (PubChem CID 112901239) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
PubChem CID112901239
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)16-7-8-18-17(20-16)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)
InChIKeyWBBTWHPZRDDDJQ-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

4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901347
2-N-(4-methylphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901166
2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
CID 112890926
2-N-[4-(diethylamino)phenyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901225
4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892993
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-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309098
2-N-(4-phenylmethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901232
ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate
CID 112901242
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine (CID 112901239) is 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine is CCCN(CCC)c1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is WBBTWHPZRDDDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)16-7-8-18-17(20-16)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 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N,4-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 2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 112901239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).