6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine

C20H21N5O2 — CID 112860429

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H21N5O2/c1-25(2)16-6-4-15(5-7-16)24-20-10-19(22-12-23-20)21-11-14-3-8-17-18(9-14)27-13-26-17/h3-10,12H,11,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyQIQVGQCFSVJVFB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.63
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine (PubChem CID 112860429) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
PubChem CID112860429
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C20H21N5O2/c1-25(2)16-6-4-15(5-7-16)24-20-10-19(22-12-23-20)21-11-14-3-8-17-18(9-14)27-13-26-17/h3-10,12H,11,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyQIQVGQCFSVJVFB-UHFFFAOYSA-N
XLogP3.63
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
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)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112860391
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine (CID 112860429) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine is CN(C)c1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The InChIKey is QIQVGQCFSVJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-25(2)16-6-4-15(5-7-16)24-20-10-19(22-12-23-20)21-11-14-3-8-17-18(9-14)27-13-26-17/h3-10,12H,11,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112860429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).