5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

C12H21N3O2S — CID 136723618

IUPAC5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCCCSC)nc[nH]c1=O
InChIInChI=1S/C12H21N3O2S/c1-17-10-11(14-9-15-12(10)16)13-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyOYOPKOSKOKPAAT-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.11
Rot. Bonds9

About 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136723618) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
PubChem CID136723618
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCCCSC)nc[nH]c1=O
InChIInChI=1S/C12H21N3O2S/c1-17-10-11(14-9-15-12(10)16)13-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyOYOPKOSKOKPAAT-UHFFFAOYSA-N
XLogP2.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842337
4-(5-aminopentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136689847
5-methoxy-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726601
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136730532
5-methoxy-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730575
5-methoxy-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730585
5-methoxy-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762574
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136762583
5-methoxy-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762593
5-methoxy-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762611
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136805775
4-[(2-ethylsulfanylcyclopentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136811842

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (CID 136723618) is 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is COc1c(NCCCCCCSC)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is OYOPKOSKOKPAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-17-10-11(14-9-15-12(10)16)13-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 271.39 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136723618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).