5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one

C9H12IN3OS — CID 136762578

IUPAC5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C9H12IN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyGPHGIHVAXOXWKO-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.68
Rot. Bonds4

About 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one

5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762578) has the molecular formula C9H12IN3OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762578
Molecular FormulaC9H12IN3OS
Molecular Weight337.19 g/mol
Exact Mass336.97
IUPAC Name5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C9H12IN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyGPHGIHVAXOXWKO-UHFFFAOYSA-N
XLogP1.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-5-methylsulfanyl-1H-pyrimidin-6-one
CID 173528036
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
5-amino-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762575
5-chloro-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762580
5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762581
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136762588
5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762596
5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823711
5-iodo-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852215
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
5-iodo-4-(3-methylsulfinylbutylamino)-1H-pyrimidin-6-one
CID 136957180

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one (CID 136762578) is 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is GPHGIHVAXOXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3OS/c1-15-9(2-3-9)4-11-7-6(10)8(14)13-5-12-7/h5H,2-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 337.19 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).