5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine

C11H18ClN3S — CID 107765527

IUPAC5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(SC(C)C(C)C)n1
InChIInChI=1S/C11H18ClN3S/c1-5-13-11-14-6-9(12)10(15-11)16-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeyLEAVGWQIBJNCJU-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.70
Rot. Bonds5

About 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine

5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine (PubChem CID 107765527) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
PubChem CID107765527
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(SC(C)C(C)C)n1
InChIInChI=1S/C11H18ClN3S/c1-5-13-11-14-6-9(12)10(15-11)16-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeyLEAVGWQIBJNCJU-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894566
4-N-butan-2-yl-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80765829
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772815
5-fluoro-4-(3-methylbutan-2-ylsulfanyl)-N-propylpyrimidin-2-amine
CID 107765489
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanylbutan-2-ol
CID 107772950
5-chloro-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890456
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
5-chloro-2-N-ethyl-4-N-(3-ethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80846037
5-chloro-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784969
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
CID 80884924
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945
5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine
CID 80840435

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine (CID 107765527) is 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine is CCNc1ncc(Cl)c(SC(C)C(C)C)n1.
What is the InChIKey of 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is LEAVGWQIBJNCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-5-13-11-14-6-9(12)10(15-11)16-8(4)7(2)3/h6-8H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine?
5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 259.81 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 107765527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).