2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine

C17H22N4O2 — CID 112918790

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)(C)C)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-11-7-15(21-17(2,3)4)20-16(19-11)18-9-12-5-6-13-14(8-12)23-10-22-13/h5-8H,9-10H2,1-4H3,(H2,18,19,20,21)
InChIKeyUAYMNGSSJIQDBN-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.34
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112918790) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID112918790
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)(C)C)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O2/c1-11-7-15(21-17(2,3)4)20-16(19-11)18-9-12-5-6-13-14(8-12)23-10-22-13/h5-8H,9-10H2,1-4H3,(H2,18,19,20,21)
InChIKeyUAYMNGSSJIQDBN-UHFFFAOYSA-N
XLogP3.34
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112918854
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918678
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine (CID 112918790) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine is Cc1cc(NC(C)(C)C)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is UAYMNGSSJIQDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-7-15(21-17(2,3)4)20-16(19-11)18-9-12-5-6-13-14(8-12)23-10-22-13/h5-8H,9-10H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 314.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).