4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O2 — CID 136975443

IUPAC4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyANZCOABZSNLCCF-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.73
Rot. Bonds3

About 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136975443) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136975443
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyANZCOABZSNLCCF-UHFFFAOYSA-N
XLogP1.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136990250
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1-propylpyrazin-2-one
CID 62928639
[3-methyl-1-[(5-methylpyrimidin-2-yl)amino]cyclohexyl]methanol
CID 63208586
[1-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]-3-methylcyclohexyl]methanol
CID 80803825
methyl 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyridine-3-carboxylate
CID 62526363
[3-methyl-1-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 80803951
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetic acid
CID 55209144
[3-methyl-1-(thieno[3,2-c]pyridin-4-ylamino)cyclohexyl]methanol
CID 62526536
[3-methyl-1-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexyl]methanol
CID 62525512
4-[(3,5-dimethyl-1-adamantyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971426
[1-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 80919691

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136975443) is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is CC1CCCC(CO)(Nc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ANZCOABZSNLCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136975443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).