2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C22H24N6O3S — CID 135762469

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)n1
InChIInChI=1S/C22H24N6O3S/c1-15-4-5-23-22(24-15)32-13-17-11-20(29)26-21(25-17)28-8-6-27(7-9-28)12-16-2-3-18-19(10-16)31-14-30-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,29)
InChIKeyHCDBAIVVZHMKBO-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135762469) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135762469
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)n1
InChIInChI=1S/C22H24N6O3S/c1-15-4-5-23-22(24-15)32-13-17-11-20(29)26-21(25-17)28-8-6-27(7-9-28)12-16-2-3-18-19(10-16)31-14-30-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,29)
InChIKeyHCDBAIVVZHMKBO-UHFFFAOYSA-N
XLogP2.21
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135652867
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 135587536
methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
CID 135762473
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823799
2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136925283
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
CID 137028638
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42830374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135762469) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is HCDBAIVVZHMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-15-4-5-23-22(24-15)32-13-17-11-20(29)26-21(25-17)28-8-6-27(7-9-28)12-16-2-3-18-19(10-16)31-14-30-18/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,26,29).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 452.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135762469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).