2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine

C13H22IN3S — CID 66306382

IUPAC2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSC(C)CC)nc(NC)c1I
InChIInChI=1S/C13H22IN3S/c1-5-7-10-12(14)13(15-4)17-11(16-10)8-18-9(3)6-2/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyQRAVFPVJGBLRPE-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.11
Rot. Bonds7

About 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine

2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine (PubChem CID 66306382) has the molecular formula C13H22IN3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
PubChem CID66306382
Molecular FormulaC13H22IN3S
Molecular Weight379.31 g/mol
Exact Mass379.06
IUPAC Name2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSC(C)CC)nc(NC)c1I
InChIInChI=1S/C13H22IN3S/c1-5-7-10-12(14)13(15-4)17-11(16-10)8-18-9(3)6-2/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyQRAVFPVJGBLRPE-UHFFFAOYSA-N
XLogP4.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-methyl-2-(propan-2-ylsulfanylmethyl)-6-propylpyrimidin-4-amine
CID 66305990
2-(butan-2-ylsulfanylmethyl)-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66306899
2-(butan-2-ylsulfanylmethyl)-N,6-diethyl-5-methylpyrimidin-4-amine
CID 65141140
5-iodo-2-(3-methoxypropyl)-N-methyl-6-propylpyrimidin-4-amine
CID 66306381
5-iodo-N-methyl-6-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476269
2-[(3,4-dimethylphenyl)methyl]-5-iodo-N-methyl-6-propylpyrimidin-4-amine
CID 66305388
5-iodo-6-(methoxymethyl)-N-methyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66301999
2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66301540
[2-(butan-2-ylsulfanylmethyl)-6-propylpyrimidin-4-yl]hydrazine
CID 65141294
5-bromo-2-ethyl-N-methyl-6-propylpyrimidin-4-amine
CID 66306541
1-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 65141299
[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65141039

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine (CID 66306382) is 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine is CCCc1nc(CSC(C)CC)nc(NC)c1I.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The InChIKey is QRAVFPVJGBLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3S/c1-5-7-10-12(14)13(15-4)17-11(16-10)8-18-9(3)6-2/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine has a molecular weight of 379.31 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 66306382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).