N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide

C22H21ClN4O3S — CID 42754047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H21ClN4O3S/c1-27(12-15-5-3-2-4-6-15)20-10-19(23)25-22(26-20)31-13-21(28)24-11-16-7-8-17-18(9-16)30-14-29-17/h2-10H,11-14H2,1H3,(H,24,28)
InChIKeyWSAYQEOEHXPXFB-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.90
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide (PubChem CID 42754047) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
PubChem CID42754047
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H21ClN4O3S/c1-27(12-15-5-3-2-4-6-15)20-10-19(23)25-22(26-20)31-13-21(28)24-11-16-7-8-17-18(9-16)30-14-29-17/h2-10H,11-14H2,1H3,(H,24,28)
InChIKeyWSAYQEOEHXPXFB-UHFFFAOYSA-N
XLogP3.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 46120400
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872173
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide (CID 42754047) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide is CN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WSAYQEOEHXPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-27(12-15-5-3-2-4-6-15)20-10-19(23)25-22(26-20)31-13-21(28)24-11-16-7-8-17-18(9-16)30-14-29-17/h2-10H,11-14H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide has a molecular weight of 456.96 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42754047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).