6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine

C18H14Cl2N4O2 — CID 112860441

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
SMILESClc1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1Cl
InChIInChI=1S/C18H14Cl2N4O2/c19-13-3-2-12(6-14(13)20)24-18-7-17(22-9-23-18)21-8-11-1-4-15-16(5-11)26-10-25-15/h1-7,9H,8,10H2,(H2,21,22,23,24)
InChIKeyZMYYHXLFRSMTAO-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.87
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine (PubChem CID 112860441) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
PubChem CID112860441
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
SMILESClc1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1Cl
InChIInChI=1S/C18H14Cl2N4O2/c19-13-3-2-12(6-14(13)20)24-18-7-17(22-9-23-18)21-8-11-1-4-15-16(5-11)26-10-25-15/h1-7,9H,8,10H2,(H2,21,22,23,24)
InChIKeyZMYYHXLFRSMTAO-UHFFFAOYSA-N
XLogP4.87
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029
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-cyclohexylpyrimidine-4,6-diamine
CID 112856206
4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861463
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46926525
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine (CID 112860441) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine is Clc1ccc(Nc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1Cl.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine?
The InChIKey is ZMYYHXLFRSMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c19-13-3-2-12(6-14(13)20)24-18-7-17(22-9-23-18)21-8-11-1-4-15-16(5-11)26-10-25-15/h1-7,9H,8,10H2,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine has a molecular weight of 389.24 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).