6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine

C18H13Cl2N3O2 — CID 46926525

IUPAC6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1cc(Cl)cc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)8-21-18-7-15(22-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-7,9H,8,10H2,(H,21,22,23)
InChIKeyVQYVPXUMLUQPQL-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.79
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine (PubChem CID 46926525) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
PubChem CID46926525
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1cc(Cl)cc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)8-21-18-7-15(22-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-7,9H,8,10H2,(H,21,22,23)
InChIKeyVQYVPXUMLUQPQL-UHFFFAOYSA-N
XLogP4.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
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-[(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-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
CID 176893682
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
CID 95921290
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine (CID 46926525) is 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine is Clc1cc(Cl)cc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The InChIKey is VQYVPXUMLUQPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)8-21-18-7-15(22-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-7,9H,8,10H2,(H,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine has a molecular weight of 374.23 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 46926525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).