2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C17H20N2O3S — CID 135414651

IUPAC2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C17H20N2O3S/c1-4-5-13-6-7-14(15(11-13)21-3)22-8-9-23-17-18-12(2)10-16(20)19-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20)/b5-4+
InChIKeyONRWDVPYYMPKEZ-SNAWJCMRSA-N
MW332.43 g/mol
LogP3.29
Rot. Bonds7

About 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135414651) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135414651
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C17H20N2O3S/c1-4-5-13-6-7-14(15(11-13)21-3)22-8-9-23-17-18-12(2)10-16(20)19-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20)/b5-4+
InChIKeyONRWDVPYYMPKEZ-SNAWJCMRSA-N
XLogP3.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135414651) is 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is C/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1.
What is the InChIKey of 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ONRWDVPYYMPKEZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-5-13-6-7-14(15(11-13)21-3)22-8-9-23-17-18-12(2)10-16(20)19-17/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20)/b5-4+.
What are the key properties of 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 332.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).