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

C18H13Cl2N3O2 — CID 46926514

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23)
InChIKeyJQSJAVBMIMDUFO-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.79
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine (PubChem CID 46926514) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
PubChem CID46926514
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23)
InChIKeyJQSJAVBMIMDUFO-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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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine (CID 46926514) is 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine is Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
The InChIKey is JQSJAVBMIMDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine?
5-(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 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 46926514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).