5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

C12H17IN2O2 — CID 116745496

IUPAC5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C12H17IN2O2/c1-17-12(6-4-2-3-5-7-12)11-14-8-9(13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyBWHBTLJNFWRYGD-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.57
Rot. Bonds2

About 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 116745496) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID116745496
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C12H17IN2O2/c1-17-12(6-4-2-3-5-7-12)11-14-8-9(13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyBWHBTLJNFWRYGD-UHFFFAOYSA-N
XLogP2.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609934
5-bromo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559573
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
2-[cyclohexyl(ethoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 113559578
2-(1-ethoxycyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 113559579
5-iodo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559580
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205549
2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744915
2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744924
4-hydroxy-5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745241
2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 116745251
2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 116745495

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (CID 116745496) is 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is COC1(c2ncc(I)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is BWHBTLJNFWRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-17-12(6-4-2-3-5-7-12)11-14-8-9(13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 348.18 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).