5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione

C14H17N3OS — CID 106476916

IUPAC5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(Cc2ccc(OC)nc2)nc1=S
InChIInChI=1S/C14H17N3OS/c1-4-11-9(2)16-12(17-14(11)19)7-10-5-6-13(18-3)15-8-10/h5-6,8H,4,7H2,1-3H3,(H,16,17,19)
InChIKeyLRQFWCVHGAAOQQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.00
Rot. Bonds4

About 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476916) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476916
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(Cc2ccc(OC)nc2)nc1=S
InChIInChI=1S/C14H17N3OS/c1-4-11-9(2)16-12(17-14(11)19)7-10-5-6-13(18-3)15-8-10/h5-6,8H,4,7H2,1-3H3,(H,16,17,19)
InChIKeyLRQFWCVHGAAOQQ-UHFFFAOYSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106476916) is 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(Cc2ccc(OC)nc2)nc1=S.
What is the InChIKey of 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is LRQFWCVHGAAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-4-11-9(2)16-12(17-14(11)19)7-10-5-6-13(18-3)15-8-10/h5-6,8H,4,7H2,1-3H3,(H,16,17,19).
What are the key properties of 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 275.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).