4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one

C10H14IN3OS — CID 136971626

IUPAC4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C10H14IN3OS/c1-2-7-5-14(3-4-16-7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15)
InChIKeyCCBCOUAAHFBVSZ-UHFFFAOYSA-N
MW351.21 g/mol
LogP1.71
Rot. Bonds2

About 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one

4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971626) has the molecular formula C10H14IN3OS and a molecular weight of 351.21 g/mol. Its IUPAC name is 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971626
Molecular FormulaC10H14IN3OS
Molecular Weight351.21 g/mol
Exact Mass350.99
IUPAC Name4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CN(c2nc[nH]c(=O)c2I)CCS1
InChIInChI=1S/C10H14IN3OS/c1-2-7-5-14(3-4-16-7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15)
InChIKeyCCBCOUAAHFBVSZ-UHFFFAOYSA-N
XLogP1.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762578
5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865942
5-iodo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
CID 136876837
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136905778
4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957516
4-(2,6-dimethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957898
5-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957900
4-(2,6-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957901
5-iodo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970761
5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970987
5-iodo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971321

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136971626) is 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one is CCC1CN(c2nc[nH]c(=O)c2I)CCS1.
What is the InChIKey of 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CCBCOUAAHFBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3OS/c1-2-7-5-14(3-4-16-7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).