2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid

C11H15N3O3S — CID 156889827

IUPAC2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H15N3O3S/c1-18-11-12-6-8(10(15)16)9(14-11)13-7-2-4-17-5-3-7/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRCDSQWRDQDDVKJ-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.49
Rot. Bonds4

About 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid

2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 156889827) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid
PubChem CID156889827
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NC2CCOCC2)n1
InChIInChI=1S/C11H15N3O3S/c1-18-11-12-6-8(10(15)16)9(14-11)13-7-2-4-17-5-3-7/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRCDSQWRDQDDVKJ-UHFFFAOYSA-N
XLogP1.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid (CID 156889827) is 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(NC2CCOCC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is RCDSQWRDQDDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-18-11-12-6-8(10(15)16)9(14-11)13-7-2-4-17-5-3-7/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 156889827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).