3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol

C16H29N3OS — CID 107772853

IUPAC3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESCCCNc1nc(C(C)(C)C)nc(SC(C)C(C)O)c1C
InChIInChI=1S/C16H29N3OS/c1-8-9-17-13-10(2)14(21-12(4)11(3)20)19-15(18-13)16(5,6)7/h11-12,20H,8-9H2,1-7H3,(H,17,18,19)
InChIKeyAIBGISGTXCCRJN-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol

3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol (PubChem CID 107772853) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
PubChem CID107772853
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESCCCNc1nc(C(C)(C)C)nc(SC(C)C(C)O)c1C
InChIInChI=1S/C16H29N3OS/c1-8-9-17-13-10(2)14(21-12(4)11(3)20)19-15(18-13)16(5,6)7/h11-12,20H,8-9H2,1-7H3,(H,17,18,19)
InChIKeyAIBGISGTXCCRJN-UHFFFAOYSA-N
XLogP3.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772924
2-tert-butyl-5-methyl-6-(2-methylpropyl)-N-propylpyrimidin-4-amine
CID 80977294
6-butan-2-yloxy-2-tert-butyl-5-methyl-N-propylpyrimidin-4-amine
CID 80988066
2-tert-butyl-4-N,5-dimethyl-4-N-(2-methylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80985818
2-tert-butyl-5-methyl-4-N-pentyl-6-N-propylpyrimidine-4,6-diamine
CID 80982152
2-tert-butyl-4-N-(2,2-dimethylpropyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80987650
2-tert-butyl-5-methyl-N-propyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidin-4-amine
CID 80989793
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772902
2-tert-butyl-6-N-ethyl-5-methyl-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 80982199
3-[[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]amino]cyclobutan-1-ol
CID 80991702
5-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]pentan-2-ol
CID 106138122
3-[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80994978

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol (CID 107772853) is 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol is CCCNc1nc(C(C)(C)C)nc(SC(C)C(C)O)c1C.
What is the InChIKey of 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol?
The InChIKey is AIBGISGTXCCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-8-9-17-13-10(2)14(21-12(4)11(3)20)19-15(18-13)16(5,6)7/h11-12,20H,8-9H2,1-7H3,(H,17,18,19).
What are the key properties of 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol?
3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol has a molecular weight of 311.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).