ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate

C19H29N7O2 — CID 118441581

IUPACethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate
SMILESC#CCCCCNc1nc(NCCCCCCN=[N+]=[N-])ncc1C(=O)OCC
InChIInChI=1S/C19H29N7O2/c1-3-5-6-9-12-21-17-16(18(27)28-4-2)15-23-19(25-17)22-13-10-7-8-11-14-24-26-20/h1,15H,4-14H2,2H3,(H2,21,22,23,25)
InChIKeyCOBXPDAXRADZDU-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.15
Rot. Bonds15

About ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate

ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate (PubChem CID 118441581) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate
PubChem CID118441581
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Nameethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate
SMILESC#CCCCCNc1nc(NCCCCCCN=[N+]=[N-])ncc1C(=O)OCC
InChIInChI=1S/C19H29N7O2/c1-3-5-6-9-12-21-17-16(18(27)28-4-2)15-23-19(25-17)22-13-10-7-8-11-14-24-26-20/h1,15H,4-14H2,2H3,(H2,21,22,23,25)
InChIKeyCOBXPDAXRADZDU-UHFFFAOYSA-N
XLogP4.15
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate (CID 118441581) is ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate is C#CCCCCNc1nc(NCCCCCCN=[N+]=[N-])ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate?
The InChIKey is COBXPDAXRADZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-3-5-6-9-12-21-17-16(18(27)28-4-2)15-23-19(25-17)22-13-10-7-8-11-14-24-26-20/h1,15H,4-14H2,2H3,(H2,21,22,23,25).
What are the key properties of ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate?
ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-azidohexylamino)-4-(hex-5-ynylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 118441581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).