2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

C13H14N2O3S — CID 43514180

IUPAC2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(C)o2)n1
InChIInChI=1S/C13H14N2O3S/c1-7-4-5-10(18-7)6-19-12-11(13(16)17)8(2)14-9(3)15-12/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyVOTPCSZSABETON-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.99
Rot. Bonds4

About 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 43514180) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID43514180
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(C)o2)n1
InChIInChI=1S/C13H14N2O3S/c1-7-4-5-10(18-7)6-19-12-11(13(16)17)8(2)14-9(3)15-12/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyVOTPCSZSABETON-UHFFFAOYSA-N
XLogP2.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 43514180) is 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2ccc(C)o2)n1.
What is the InChIKey of 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is VOTPCSZSABETON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7-4-5-10(18-7)6-19-12-11(13(16)17)8(2)14-9(3)15-12/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[(5-methylfuran-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).