3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

C13H23N3O2S — CID 80894857

IUPAC3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCCNc1ncnc(SCC(O)CO)c1C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-14-12-11(9(2)3)13(16-8-15-12)19-7-10(18)6-17/h8-10,17-18H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyJGDYLFJZQRTWOX-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.87
Rot. Bonds8

About 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80894857) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80894857
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCCNc1ncnc(SCC(O)CO)c1C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-14-12-11(9(2)3)13(16-8-15-12)19-7-10(18)6-17/h8-10,17-18H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyJGDYLFJZQRTWOX-UHFFFAOYSA-N
XLogP1.87
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772902
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894376
6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80883829
2-methyl-3-[[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80840418
6-(2-methylphenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80873139
3-methyl-2-[[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80848033
3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80994777
4-N-hexyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80836424
6-[(3-chloro-2-pyridinyl)sulfanyl]-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80888443
4-N-butan-2-yl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80765380
2-[cyclopropyl-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 80811423
6-ethylsulfanyl-5-methyl-N-propylpyrimidin-4-amine
CID 80887936

Frequently Asked Questions

What is the IUPAC name of 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80894857) is 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is CCCNc1ncnc(SCC(O)CO)c1C(C)C.
What is the InChIKey of 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is JGDYLFJZQRTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-5-14-12-11(9(2)3)13(16-8-15-12)19-7-10(18)6-17/h8-10,17-18H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 285.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80894857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).