N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine

C10H13N3O2S — CID 91546291

IUPACN-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine
SMILESC/N=C/C(=C(C)S(C)(=O)=O)c1cncnc1
InChIInChI=1S/C10H13N3O2S/c1-8(16(3,14)15)10(6-11-2)9-4-12-7-13-5-9/h4-7H,1-3H3/b10-8?,11-6+
InChIKeyPAQUXCGWSAENNI-KTOJRTCJSA-N
MW239.30 g/mol
LogP0.95
Rot. Bonds3

About N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine

N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine (PubChem CID 91546291) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine
PubChem CID91546291
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC NameN-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine
SMILESC/N=C/C(=C(C)S(C)(=O)=O)c1cncnc1
InChIInChI=1S/C10H13N3O2S/c1-8(16(3,14)15)10(6-11-2)9-4-12-7-13-5-9/h4-7H,1-3H3/b10-8?,11-6+
InChIKeyPAQUXCGWSAENNI-KTOJRTCJSA-N
XLogP0.95
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate
CID 13494213
2-methylsulfonyl-5-[(E)-prop-1-enyl]pyrimidine
CID 119084631
1-Ethyl-3-methyl-7-methylsulfanylpyrimido[4,5-c]thiazine 2,2-dioxide
CID 10192898
1-Ethyl-3-methyl-7-methylsulfinylpyrimido[4,5-c]thiazine 2,2-dioxide
CID 10308312
5-[3,5-Bis(methylsulfanyl)pentalen-1-yl]pyrimidine
CID 17855918
5-Ethyl-2-methylsulfonylpyrimidine
CID 58388729
2-Pyrimidin-5-ylethanesulfonamide
CID 68975653
5-[(2E)-penta-2,4-dien-2-yl]pyrimidine
CID 89748395
5-(2-Methylsulfonylethyl)pyrimidine-2,4-diamine
CID 90176676
5-Hex-2-en-2-ylpyrimidine
CID 123236941
5-Hexa-2,4-dien-3-ylpyrimidine
CID 123242398
N-(5-ethylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 123436303

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine?
The IUPAC name of N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine (CID 91546291) is N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine.
What is the SMILES notation for N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine?
The canonical SMILES for N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine is C/N=C/C(=C(C)S(C)(=O)=O)c1cncnc1.
What is the InChIKey of N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine?
The InChIKey is PAQUXCGWSAENNI-KTOJRTCJSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-8(16(3,14)15)10(6-11-2)9-4-12-7-13-5-9/h4-7H,1-3H3/b10-8?,11-6+.
What are the key properties of N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine?
N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine has a molecular weight of 239.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-2-pyrimidin-5-ylbut-2-en-1-imine is sourced from PubChem (CID 91546291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).