1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

C9H14IN3OS — CID 104843880

IUPAC1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ncc(I)cn1
InChIInChI=1S/C9H14IN3OS/c1-9(14,6-15-2)5-13-8-11-3-7(10)4-12-8/h3-4,14H,5-6H2,1-2H3,(H,11,12,13)
InChIKeyZRQZBVXKFDCIPL-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.61
Rot. Bonds5

About 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 104843880) has the molecular formula C9H14IN3OS and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID104843880
Molecular FormulaC9H14IN3OS
Molecular Weight339.20 g/mol
Exact Mass338.99
IUPAC Name1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ncc(I)cn1
InChIInChI=1S/C9H14IN3OS/c1-9(14,6-15-2)5-13-8-11-3-7(10)4-12-8/h3-4,14H,5-6H2,1-2H3,(H,11,12,13)
InChIKeyZRQZBVXKFDCIPL-UHFFFAOYSA-N
XLogP1.61
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-iodopyrimidin-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 116648440
5-iodo-N-(2-methyl-2-methylsulfanylpropyl)pyrimidin-2-amine
CID 104844019
2-methyl-1-[(5-methyl-2-pyridinyl)amino]-3-methylsulfanylpropan-2-ol
CID 103731198
1-[(5-chloropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 75511398
2-methyl-1-methylsulfanyl-3-(pyridin-4-ylamino)propan-2-ol
CID 103820180
1-[(5-amino-4-methyl-2-pyridinyl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243671
3-[(5-iodopyrimidin-2-yl)amino]-N,2,2-trimethylpropanamide
CID 104844185
1-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106244071
5-iodo-N-(4-methylsulfanylbutyl)pyrimidin-2-amine
CID 104843854
(2S)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,2-diol
CID 99719031
2-methyl-1-methylsulfanyl-3-([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)propan-2-ol
CID 102677502
1-[(4-hydrazinyl-6-propoxy-1,3,5-triazin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249090

Frequently Asked Questions

What is the IUPAC name of 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 104843880) is 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNc1ncc(I)cn1.
What is the InChIKey of 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is ZRQZBVXKFDCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3OS/c1-9(14,6-15-2)5-13-8-11-3-7(10)4-12-8/h3-4,14H,5-6H2,1-2H3,(H,11,12,13).
What are the key properties of 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 339.20 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-iodopyrimidin-2-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 104843880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).