3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide

C18H22N8O — CID 171139595

IUPAC3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide
SMILESNc1ncc(C=CC(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cn1
InChIInChI=1S/C18H22N8O/c19-16-20-8-12(9-21-16)1-2-15(27)24-17-4-13-3-14(5-17)7-18(6-13,10-17)26-23-11-22-25-26/h1-2,8-9,11,13-14H,3-7,10H2,(H,24,27)(H2,19,20,21)
InChIKeySJUHTRSGJGFIIZ-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.92
Rot. Bonds4

About 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide

3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide (PubChem CID 171139595) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide
PubChem CID171139595
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide
SMILESNc1ncc(C=CC(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cn1
InChIInChI=1S/C18H22N8O/c19-16-20-8-12(9-21-16)1-2-15(27)24-17-4-13-3-14(5-17)7-18(6-13,10-17)26-23-11-22-25-26/h1-2,8-9,11,13-14H,3-7,10H2,(H,24,27)(H2,19,20,21)
InChIKeySJUHTRSGJGFIIZ-UHFFFAOYSA-N
XLogP0.92
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide (CID 171139595) is 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide is Nc1ncc(C=CC(=O)NC23CC4CC(C2)CC(n2ncnn2)(C4)C3)cn1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide?
The InChIKey is SJUHTRSGJGFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c19-16-20-8-12(9-21-16)1-2-15(27)24-17-4-13-3-14(5-17)7-18(6-13,10-17)26-23-11-22-25-26/h1-2,8-9,11,13-14H,3-7,10H2,(H,24,27)(H2,19,20,21).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide?
3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide has a molecular weight of 366.43 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]prop-2-enamide is sourced from PubChem (CID 171139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).