3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol

C13H23N3OS — CID 80964216

IUPAC3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCCNc1cc(SC(C)CCO)nc(C(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-5-14-11-8-12(18-10(4)6-7-17)16-13(15-11)9(2)3/h8-10,17H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyHSECGRCKXGWKJR-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.89
Rot. Bonds7

About 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol

3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol (PubChem CID 80964216) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol
PubChem CID80964216
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCCNc1cc(SC(C)CCO)nc(C(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-5-14-11-8-12(18-10(4)6-7-17)16-13(15-11)9(2)3/h8-10,17H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyHSECGRCKXGWKJR-UHFFFAOYSA-N
XLogP2.89
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol (CID 80964216) is 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol is CCNc1cc(SC(C)CCO)nc(C(C)C)n1.
What is the InChIKey of 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol?
The InChIKey is HSECGRCKXGWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-5-14-11-8-12(18-10(4)6-7-17)16-13(15-11)9(2)3/h8-10,17H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol?
3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 80964216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).