N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide

C20H22N4O3S2 — CID 142855067

IUPACN-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide
SMILESCOc1ccc(S(=O)Nc2cc(NCCO)nc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C20H22N4O3S2/c1-27-16-7-9-17(10-8-16)29(26)24-19-13-18(21-11-12-25)22-20(23-19)28-14-15-5-3-2-4-6-15/h2-10,13,25H,11-12,14H2,1H3,(H2,21,22,23,24)
InChIKeyOZFVVXRKEDIFTI-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.32
Rot. Bonds10

About N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide

N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide (PubChem CID 142855067) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide
PubChem CID142855067
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide
SMILESCOc1ccc(S(=O)Nc2cc(NCCO)nc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C20H22N4O3S2/c1-27-16-7-9-17(10-8-16)29(26)24-19-13-18(21-11-12-25)22-20(23-19)28-14-15-5-3-2-4-6-15/h2-10,13,25H,11-12,14H2,1H3,(H2,21,22,23,24)
InChIKeyOZFVVXRKEDIFTI-UHFFFAOYSA-N
XLogP3.32
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate
CID 175241865
[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
CID 174484154
2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol
CID 142855073
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768946
5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 146166890
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide
CID 5019580
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979457
4-N-[(4-methoxyphenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872921
2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
CID 174863541
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312

Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide?
The IUPAC name of N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide (CID 142855067) is N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide.
What is the SMILES notation for N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide?
The canonical SMILES for N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide is COc1ccc(S(=O)Nc2cc(NCCO)nc(SCc3ccccc3)n2)cc1.
What is the InChIKey of N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide?
The InChIKey is OZFVVXRKEDIFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-27-16-7-9-17(10-8-16)29(26)24-19-13-18(21-11-12-25)22-20(23-19)28-14-15-5-3-2-4-6-15/h2-10,13,25H,11-12,14H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide?
N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide has a molecular weight of 430.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide is sourced from PubChem (CID 142855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).