3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid

C9H11Cl2N3O2S — CID 174191947

IUPAC3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid
SMILESCSc1nc(Cl)c(CCCNC(=O)O)c(Cl)n1
InChIInChI=1S/C9H11Cl2N3O2S/c1-17-8-13-6(10)5(7(11)14-8)3-2-4-12-9(15)16/h12H,2-4H2,1H3,(H,15,16)
InChIKeyILAURDQQCNQRNX-UHFFFAOYSA-N
MW296.18 g/mol
LogP2.71
Rot. Bonds5

About 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid

3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid (PubChem CID 174191947) has the molecular formula C9H11Cl2N3O2S and a molecular weight of 296.18 g/mol. Its IUPAC name is 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid.

Molecular Properties

Compound Name3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid
PubChem CID174191947
Molecular FormulaC9H11Cl2N3O2S
Molecular Weight296.18 g/mol
Exact Mass294.99
IUPAC Name3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid
SMILESCSc1nc(Cl)c(CCCNC(=O)O)c(Cl)n1
InChIInChI=1S/C9H11Cl2N3O2S/c1-17-8-13-6(10)5(7(11)14-8)3-2-4-12-9(15)16/h12H,2-4H2,1H3,(H,15,16)
InChIKeyILAURDQQCNQRNX-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-Butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid
CID 87753871
tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate
CID 135021355
Tert-butyl (2-(4,6-dichloro-2-(methylthio)pyrimidin-5-yl)ethyl)carbamate
CID 157023375
3-(4,6-Dichloro-2-(methylthio)pyrimidin-5-yl)propan-1-amine
CID 157023481
Tert-butyl (3-(4,6-dichloro-2-(methylthio)pyrimidin-5-yl)propyl)carbamate
CID 157023489
2-(4,6-Dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid
CID 174191937
1-(4,6-Dichloro-2-methylsulfanylpyrimidin-5-yl)propan-1-amine
CID 175896983
tert-butyl N-[(2S)-2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate
CID 179063922
tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate
CID 179063945

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid?
The IUPAC name of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid (CID 174191947) is 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid.
What is the SMILES notation for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid?
The canonical SMILES for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid is CSc1nc(Cl)c(CCCNC(=O)O)c(Cl)n1.
What is the InChIKey of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid?
The InChIKey is ILAURDQQCNQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2S/c1-17-8-13-6(10)5(7(11)14-8)3-2-4-12-9(15)16/h12H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid?
3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid has a molecular weight of 296.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propylcarbamic acid is sourced from PubChem (CID 174191947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).