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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Related Compounds

ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 178100274
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
N-(9-azidononyl)pyrimidin-2-amine
CID 71236787
ethyl 4-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]pyrimidine-5-carboxylate
CID 83178473
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372206
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
(2S)-5-[[2-(4-aminobutylamino)-5-methoxycarbonylpyrimidin-4-yl]amino]-2-methylpentanoic acid
CID 118439970
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495

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).