4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one

C11H16IN3OS — CID 136905778

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C11H16IN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyLIAPAIQEBLJPAK-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.10
Rot. Bonds1

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136905778) has the molecular formula C11H16IN3OS and a molecular weight of 365.24 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136905778
Molecular FormulaC11H16IN3OS
Molecular Weight365.24 g/mol
Exact Mass365.01
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C11H16IN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyLIAPAIQEBLJPAK-UHFFFAOYSA-N
XLogP2.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136905778) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one is CC1(C)CCN(c2nc[nH]c(=O)c2I)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LIAPAIQEBLJPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 365.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136905778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).