4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O2 — CID 136956877

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCCC2CO)c1I
InChIInChI=1S/C12H18IN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18)
InChIKeySQAJRWFHNDTQGJ-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.59
Rot. Bonds4

About 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one

4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956877) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956877
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCCC2CO)c1I
InChIInChI=1S/C12H18IN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18)
InChIKeySQAJRWFHNDTQGJ-UHFFFAOYSA-N
XLogP1.59
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.59
H-Bond Donors ≤ 53
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 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136956877) is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCCC2CO)c1I.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SQAJRWFHNDTQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).