4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C14H19N5OS — CID 8809283

IUPAC4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2CCCCCCC2)nc1N
InChIInChI=1S/C14H19N5OS/c15-8-11-9-17-14(18-13(11)16)21-10-12(20)19-6-4-2-1-3-5-7-19/h9H,1-7,10H2,(H2,16,17,18)
InChIKeyKQBFDMRMENDYNX-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.82
Rot. Bonds3

About 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 8809283) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID8809283
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2CCCCCCC2)nc1N
InChIInChI=1S/C14H19N5OS/c15-8-11-9-17-14(18-13(11)16)21-10-12(20)19-6-4-2-1-3-5-7-19/h9H,1-7,10H2,(H2,16,17,18)
InChIKeyKQBFDMRMENDYNX-UHFFFAOYSA-N
XLogP1.82
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 8809283) is 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)N2CCCCCCC2)nc1N.
What is the InChIKey of 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is KQBFDMRMENDYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c15-8-11-9-17-14(18-13(11)16)21-10-12(20)19-6-4-2-1-3-5-7-19/h9H,1-7,10H2,(H2,16,17,18).
What are the key properties of 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 305.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(azocan-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 8809283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).