5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

C13H22N2OS — CID 106476867

IUPAC5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(CC)(CC)OC)nc1=S
InChIInChI=1S/C13H22N2OS/c1-6-10-9(4)14-12(15-11(10)17)13(7-2,8-3)16-5/h6-8H2,1-5H3,(H,14,15,17)
InChIKeyXANYLZRSRCHDSP-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.67
Rot. Bonds5

About 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476867) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476867
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(CC)(CC)OC)nc1=S
InChIInChI=1S/C13H22N2OS/c1-6-10-9(4)14-12(15-11(10)17)13(7-2,8-3)16-5/h6-8H2,1-5H3,(H,14,15,17)
InChIKeyXANYLZRSRCHDSP-UHFFFAOYSA-N
XLogP3.67
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(1-methoxycyclobutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475175
2-(2-methoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475181
2-(2-methoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475205
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345
2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475428
2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475429
2-(2-methoxybutan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475434
2-(2-methoxypropan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475459
2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475604

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106476867) is 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C(CC)(CC)OC)nc1=S.
What is the InChIKey of 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XANYLZRSRCHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-10-9(4)14-12(15-11(10)17)13(7-2,8-3)16-5/h6-8H2,1-5H3,(H,14,15,17).
What are the key properties of 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).