[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol

C12H18IN3O — CID 66341480

IUPAC[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2ncncc2I)CC1
InChIInChI=1S/C12H18IN3O/c1-9-2-4-12(7-17,5-3-9)16-11-10(13)6-14-8-15-11/h6,8-9,17H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyYGQIFBHXOKKFOD-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.43
Rot. Bonds3

About [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol

[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol (PubChem CID 66341480) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
PubChem CID66341480
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2ncncc2I)CC1
InChIInChI=1S/C12H18IN3O/c1-9-2-4-12(7-17,5-3-9)16-11-10(13)6-14-8-15-11/h6,8-9,17H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyYGQIFBHXOKKFOD-UHFFFAOYSA-N
XLogP2.43
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol (CID 66341480) is [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(Nc2ncncc2I)CC1.
What is the InChIKey of [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol?
The InChIKey is YGQIFBHXOKKFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-9-2-4-12(7-17,5-3-9)16-11-10(13)6-14-8-15-11/h6,8-9,17H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol?
[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol has a molecular weight of 347.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 66341480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).