4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one

C17H21F2N5O4S2 — CID 163960256

IUPAC4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one
SMILESCOc1cc(NS(C)(=O)(O)N2CCNC(=O)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H21F2N5O4S2/c1-28-15-8-13(23-30(2,26,27)24-7-6-20-14(25)9-24)21-17(22-15)29-10-11-4-3-5-12(18)16(11)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,25)(H2,21,22,23,26,27)
InChIKeySGVHSONMSJYACF-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.65
Rot. Bonds7

About 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one

4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one (PubChem CID 163960256) has the molecular formula C17H21F2N5O4S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one
PubChem CID163960256
Molecular FormulaC17H21F2N5O4S2
Molecular Weight461.52 g/mol
Exact Mass461.10
IUPAC Name4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one
SMILESCOc1cc(NS(C)(=O)(O)N2CCNC(=O)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H21F2N5O4S2/c1-28-15-8-13(23-30(2,26,27)24-7-6-20-14(25)9-24)21-17(22-15)29-10-11-4-3-5-12(18)16(11)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,25)(H2,21,22,23,26,27)
InChIKeySGVHSONMSJYACF-UHFFFAOYSA-N
XLogP1.65
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one?
The IUPAC name of 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one (CID 163960256) is 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one.
What is the SMILES notation for 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one?
The canonical SMILES for 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one is COc1cc(NS(C)(=O)(O)N2CCNC(=O)C2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one?
The InChIKey is SGVHSONMSJYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O4S2/c1-28-15-8-13(23-30(2,26,27)24-7-6-20-14(25)9-24)21-17(22-15)29-10-11-4-3-5-12(18)16(11)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,25)(H2,21,22,23,26,27).
What are the key properties of 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one?
4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one has a molecular weight of 461.52 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one is sourced from PubChem (CID 163960256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).