N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine

C12H20IN3O2S — CID 116633231

IUPACN-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C(C)S(C)(=O)=O)nc(NCC)c1I
InChIInChI=1S/C12H20IN3O2S/c1-5-7-9-10(13)12(14-6-2)16-11(15-9)8(3)19(4,17)18/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyNGYPGRQGRDFDIB-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.57
Rot. Bonds6

About N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine

N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine (PubChem CID 116633231) has the molecular formula C12H20IN3O2S and a molecular weight of 397.28 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine
PubChem CID116633231
Molecular FormulaC12H20IN3O2S
Molecular Weight397.28 g/mol
Exact Mass397.03
IUPAC NameN-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine
SMILESCCCc1nc(C(C)S(C)(=O)=O)nc(NCC)c1I
InChIInChI=1S/C12H20IN3O2S/c1-5-7-9-10(13)12(14-6-2)16-11(15-9)8(3)19(4,17)18/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyNGYPGRQGRDFDIB-UHFFFAOYSA-N
XLogP2.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-(2-methylpropyl)-2-(1-methylsulfonylethyl)-N-propylpyrimidin-4-amine
CID 116633286
N-ethyl-5-iodo-2-(1-methoxy-2-methylpropyl)-6-propylpyrimidin-4-amine
CID 116729449
2-(1-ethoxy-2-methylpropyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 116729448
5-bromo-2-(1-methylsulfonylethyl)-N,6-dipropylpyrimidin-4-amine
CID 116633228
N,6-diethyl-5-iodo-2-propan-2-ylpyrimidin-4-amine
CID 66298311
N-ethyl-2-(1-methylsulfonylethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 116633288
N-ethyl-5,6-dimethyl-2-(1-methylsulfonylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 116633151
2-(ethoxymethyl)-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 66305995
N-ethyl-5-iodo-2-(propoxymethyl)-6-propylpyrimidin-4-amine
CID 66307186
2-(1-methylsulfonylethyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742746
2-(1-methylsulfonylethyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739562
N-ethyl-5-iodo-2-piperidin-1-yl-6-propylpyrimidin-4-amine
CID 66307589

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine (CID 116633231) is N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine is CCCc1nc(C(C)S(C)(=O)=O)nc(NCC)c1I.
What is the InChIKey of N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine?
The InChIKey is NGYPGRQGRDFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O2S/c1-5-7-9-10(13)12(14-6-2)16-11(15-9)8(3)19(4,17)18/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine?
N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine has a molecular weight of 397.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-(1-methylsulfonylethyl)-6-propylpyrimidin-4-amine is sourced from PubChem (CID 116633231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).