4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine

C22H22ClN5O2S — CID 19136655

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
SMILESNc1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-16-2-4-17(5-3-16)31-22-20(24)21(25-13-26-22)28-9-7-27(8-10-28)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11,13H,7-10,12,14,24H2
InChIKeyUKBQIHDUYWFHLF-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.91
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine (PubChem CID 19136655) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
PubChem CID19136655
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
SMILESNc1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22ClN5O2S/c23-16-2-4-17(5-3-16)31-22-20(24)21(25-13-26-22)28-9-7-27(8-10-28)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11,13H,7-10,12,14,24H2
InChIKeyUKBQIHDUYWFHLF-UHFFFAOYSA-N
XLogP3.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
CID 19152512
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19153637
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine (CID 19136655) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine is Nc1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine?
The InChIKey is UKBQIHDUYWFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-16-2-4-17(5-3-16)31-22-20(24)21(25-13-26-22)28-9-7-27(8-10-28)12-15-1-6-18-19(11-15)30-14-29-18/h1-6,11,13H,7-10,12,14,24H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine has a molecular weight of 455.97 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine is sourced from PubChem (CID 19136655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).