2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine

C8H10ClN3S — CID 6475108

IUPAC2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine
SMILESC/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C8H10ClN3S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h2-3,5H,4H2,1H3,(H2,10,11,12)/b3-2+
InChIKeyKEYDICKSFBABEH-NSCUHMNNSA-N
MW215.71 g/mol
LogP2.38
Rot. Bonds3

About 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine

2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine (PubChem CID 6475108) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine
PubChem CID6475108
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine
SMILESC/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C8H10ClN3S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h2-3,5H,4H2,1H3,(H2,10,11,12)/b3-2+
InChIKeyKEYDICKSFBABEH-NSCUHMNNSA-N
XLogP2.38
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylthio)pyrimidine
CID 80531
4-Amino-6-chloro-2-methylthiopyrimidine
CID 70496
(E)-N,N-Dimethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475110
6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine
CID 1488171
6-chloro-N-ethyl-2-(methylsulfanyl)-4-pyrimidinamine
CID 1484542
4-Chloro-6-methylsulfanylpyrimidin-2-amine
CID 237626
4,6-Dichloro-2-(propylsulfanyl)pyrimidine
CID 78358301
4-Chloro-6-ethylsulfanylpyrimidin-2-amine
CID 237627
4-Chloro-6-(propylsulfanyl)pyrimidin-2-amine
CID 237629
6-Chloro-2-(cyclohexylmethylsulfanyl)pyrimidin-4-amine
CID 470476
6-Chloro-2-nonylsulfanyl-pyrimidin-4-amine
CID 470477
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine?
The IUPAC name of 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine (CID 6475108) is 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine.
What is the SMILES notation for 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine?
The canonical SMILES for 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine is C/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine?
The InChIKey is KEYDICKSFBABEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h2-3,5H,4H2,1H3,(H2,10,11,12)/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine?
2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine has a molecular weight of 215.71 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine is sourced from PubChem (CID 6475108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).