6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine

C19H16ClN3O2S — CID 95921290

IUPAC6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1ccccc1CNc1cc(SCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H16ClN3O2S/c20-15-4-2-1-3-14(15)9-21-18-8-19(23-11-22-18)26-10-13-5-6-16-17(7-13)25-12-24-16/h1-8,11H,9-10,12H2,(H,21,22,23)
InChIKeyGPWBYNVZQAVGMK-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.76
Rot. Bonds6

About 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine

6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine (PubChem CID 95921290) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
PubChem CID95921290
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
SMILESClc1ccccc1CNc1cc(SCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H16ClN3O2S/c20-15-4-2-1-3-14(15)9-21-18-8-19(23-11-22-18)26-10-13-5-6-16-17(7-13)25-12-24-16/h1-8,11H,9-10,12H2,(H,21,22,23)
InChIKeyGPWBYNVZQAVGMK-UHFFFAOYSA-N
XLogP4.76
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
4-N-[(2-chlorophenyl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 80784844
N-(4-acetamidophenyl)-2-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanylacetamide
CID 46396817
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211697

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine (CID 95921290) is 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine is Clc1ccccc1CNc1cc(SCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine?
The InChIKey is GPWBYNVZQAVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-15-4-2-1-3-14(15)9-21-18-8-19(23-11-22-18)26-10-13-5-6-16-17(7-13)25-12-24-16/h1-8,11H,9-10,12H2,(H,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine?
6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine has a molecular weight of 385.88 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 95921290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).