6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine

C10H14ClN3O2S — CID 80545295

IUPAC6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2COCCO2)n1
InChIInChI=1S/C10H14ClN3O2S/c1-17-10-13-8(11)4-9(14-10)12-5-7-6-15-2-3-16-7/h4,7H,2-3,5-6H2,1H3,(H,12,13,14)
InChIKeyIMLLVGMMOMDBLU-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.68
Rot. Bonds4

About 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80545295) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80545295
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2COCCO2)n1
InChIInChI=1S/C10H14ClN3O2S/c1-17-10-13-8(11)4-9(14-10)12-5-7-6-15-2-3-16-7/h4,7H,2-3,5-6H2,1H3,(H,12,13,14)
InChIKeyIMLLVGMMOMDBLU-UHFFFAOYSA-N
XLogP1.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80797035
6-chloro-N-[(4-methylmorpholin-2-yl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80545786
6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80546827
6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547099
6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80547154
4-N-(1,4-dioxan-2-ylmethyl)-2-propylpyrimidine-4,6-diamine
CID 80955282
6-chloro-2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 71643190
6-chloro-2-methylsulfanyl-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 97164952
4-N-(1,4-dioxan-2-ylmethyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967954
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
4-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 83152644
3,5-dichloro-6-N-(1,4-dioxan-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102756439

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine (CID 80545295) is 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCC2COCCO2)n1.
What is the InChIKey of 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is IMLLVGMMOMDBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-17-10-13-8(11)4-9(14-10)12-5-7-6-15-2-3-16-7/h4,7H,2-3,5-6H2,1H3,(H,12,13,14).
What are the key properties of 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 275.76 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80545295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).