1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane

C21H30ClN5 — CID 144740164

IUPAC1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane
SMILESC=C/C=C(\N=C/C)Nc1cc(C2(C#N)CCCCCCC2)nc(Cl)n1.CC
InChIInChI=1S/C19H24ClN5.C2H6/c1-3-10-16(22-4-2)24-17-13-15(23-18(20)25-17)19(14-21)11-8-6-5-7-9-12-19;1-2/h3-4,10,13H,1,5-9,11-12H2,2H3,(H,23,24,25);1-2H3/b16-10+,22-4-;
InChIKeyMLYPVFFIUMWNTR-UQUMHYNISA-N
MW387.96 g/mol
LogP6.19
Rot. Bonds5

About 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane

1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane (PubChem CID 144740164) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane.

Molecular Properties

Compound Name1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane
PubChem CID144740164
Molecular FormulaC21H30ClN5
Molecular Weight387.96 g/mol
Exact Mass387.22
IUPAC Name1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane
SMILESC=C/C=C(\N=C/C)Nc1cc(C2(C#N)CCCCCCC2)nc(Cl)n1.CC
InChIInChI=1S/C19H24ClN5.C2H6/c1-3-10-16(22-4-2)24-17-13-15(23-18(20)25-17)19(14-21)11-8-6-5-7-9-12-19;1-2/h3-4,10,13H,1,5-9,11-12H2,2H3,(H,23,24,25);1-2H3/b16-10+,22-4-;
InChIKeyMLYPVFFIUMWNTR-UQUMHYNISA-N
XLogP6.19
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane?
The IUPAC name of 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane (CID 144740164) is 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane.
What is the SMILES notation for 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane?
The canonical SMILES for 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane is C=C/C=C(\N=C/C)Nc1cc(C2(C#N)CCCCCCC2)nc(Cl)n1.CC.
What is the InChIKey of 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane?
The InChIKey is MLYPVFFIUMWNTR-UQUMHYNISA-N. The full InChI is InChI=1S/C19H24ClN5.C2H6/c1-3-10-16(22-4-2)24-17-13-15(23-18(20)25-17)19(14-21)11-8-6-5-7-9-12-19;1-2/h3-4,10,13H,1,5-9,11-12H2,2H3,(H,23,24,25);1-2H3/b16-10+,22-4-;.
What are the key properties of 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane?
1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane has a molecular weight of 387.96 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[[(1Z)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]amino]pyrimidin-4-yl]cyclooctane-1-carbonitrile;ethane is sourced from PubChem (CID 144740164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).