3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

C9H14ClN3O2S — CID 80894566

IUPAC3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1ncc(Cl)c(SCC(O)CO)n1
InChIInChI=1S/C9H14ClN3O2S/c1-2-11-9-12-3-7(10)8(13-9)16-5-6(15)4-14/h3,6,14-15H,2,4-5H2,1H3,(H,11,12,13)
InChIKeyVKOVRBQQHFOJNX-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.01
Rot. Bonds6

About 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80894566) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80894566
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCNc1ncc(Cl)c(SCC(O)CO)n1
InChIInChI=1S/C9H14ClN3O2S/c1-2-11-9-12-3-7(10)8(13-9)16-5-6(15)4-14/h3,6,14-15H,2,4-5H2,1H3,(H,11,12,13)
InChIKeyVKOVRBQQHFOJNX-UHFFFAOYSA-N
XLogP1.01
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 107765527
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80891276
3-[2-(ethylamino)thieno[3,2-d]pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 112750633
5-chloro-N-ethyl-4-(furan-2-ylmethylsulfanyl)pyrimidin-2-amine
CID 80893486
5-chloro-N-methyl-4-(2-methylbutylsulfanyl)pyrimidin-2-amine
CID 107765747
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894376
5-chloro-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784969
5-chloro-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890456
1-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-3-ol
CID 113498154
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
CID 80884924
4-N-butan-2-yl-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80765829

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80894566) is 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is CCNc1ncc(Cl)c(SCC(O)CO)n1.
What is the InChIKey of 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is VKOVRBQQHFOJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-2-11-9-12-3-7(10)8(13-9)16-5-6(15)4-14/h3,6,14-15H,2,4-5H2,1H3,(H,11,12,13).
What are the key properties of 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 263.75 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80894566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).