2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile

C17H20N4OS — CID 30834548

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1N
InChIInChI=1S/C17H20N4OS/c18-7-13-8-20-16(21-15(13)19)23-9-14(22)17-4-10-1-11(5-17)3-12(2-10)6-17/h8,10-12H,1-6,9H2,(H2,19,20,21)
InChIKeyPXWYFFFXJMPIIZ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.81
Rot. Bonds4

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile (PubChem CID 30834548) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile
PubChem CID30834548
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1N
InChIInChI=1S/C17H20N4OS/c18-7-13-8-20-16(21-15(13)19)23-9-14(22)17-4-10-1-11(5-17)3-12(2-10)6-17/h8,10-12H,1-6,9H2,(H2,19,20,21)
InChIKeyPXWYFFFXJMPIIZ-UHFFFAOYSA-N
XLogP2.81
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile (CID 30834548) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1N.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile?
The InChIKey is PXWYFFFXJMPIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c18-7-13-8-20-16(21-15(13)19)23-9-14(22)17-4-10-1-11(5-17)3-12(2-10)6-17/h8,10-12H,1-6,9H2,(H2,19,20,21).
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile has a molecular weight of 328.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile is sourced from PubChem (CID 30834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).