4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C18H23N5O4S2 — CID 135465122

IUPAC4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C18H23N5O4S2/c1-12-3-4-14(13(2)9-12)29(26,27)23-7-5-22(6-8-23)17(25)11-28-18-20-15(19)10-16(24)21-18/h3-4,9-10H,5-8,11H2,1-2H3,(H3,19,20,21,24)
InChIKeyMPISMFLFUHFMJH-UHFFFAOYSA-N
MW437.55 g/mol
LogP0.59
Rot. Bonds5

About 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135465122) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135465122
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C18H23N5O4S2/c1-12-3-4-14(13(2)9-12)29(26,27)23-7-5-22(6-8-23)17(25)11-28-18-20-15(19)10-16(24)21-18/h3-4,9-10H,5-8,11H2,1-2H3,(H3,19,20,21,24)
InChIKeyMPISMFLFUHFMJH-UHFFFAOYSA-N
XLogP0.59
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135465122) is 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1.
What is the InChIKey of 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MPISMFLFUHFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-12-3-4-14(13(2)9-12)29(26,27)23-7-5-22(6-8-23)17(25)11-28-18-20-15(19)10-16(24)21-18/h3-4,9-10H,5-8,11H2,1-2H3,(H3,19,20,21,24).
What are the key properties of 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 437.55 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).