2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid

C11H17N3O2S — CID 82169908

IUPAC2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCCSCc1nc(NC(C)C)cc(C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-4-17-6-10-13-8(11(15)16)5-9(14-10)12-7(2)3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyVWCWQRQPMUGRSI-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.25
Rot. Bonds6

About 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid

2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169908) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
PubChem CID82169908
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCCSCc1nc(NC(C)C)cc(C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-4-17-6-10-13-8(11(15)16)5-9(14-10)12-7(2)3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyVWCWQRQPMUGRSI-UHFFFAOYSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid (CID 82169908) is 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid is CCSCc1nc(NC(C)C)cc(C(=O)O)n1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The InChIKey is VWCWQRQPMUGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-17-6-10-13-8(11(15)16)5-9(14-10)12-7(2)3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).