N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

C23H26ClN5O — CID 6905178

IUPACN-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H26ClN5O/c1-16-13-17(2)27-23(26-16)28-25-15-20-6-5-19(14-18-3-7-21(24)8-4-18)22(20)29-9-11-30-12-10-29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,26,27,28)/b19-14+,25-15+
InChIKeyCRTQYTCANXMCCM-DIVXCTPQSA-N
MW423.95 g/mol
LogP4.61
Rot. Bonds5

About N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (PubChem CID 6905178) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
PubChem CID6905178
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC NameN-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H26ClN5O/c1-16-13-17(2)27-23(26-16)28-25-15-20-6-5-19(14-18-3-7-21(24)8-4-18)22(20)29-9-11-30-12-10-29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,26,27,28)/b19-14+,25-15+
InChIKeyCRTQYTCANXMCCM-DIVXCTPQSA-N
XLogP4.61
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopentene-1-carbaldehyde
CID 2322917
3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
CID 42917264
2-[2-[[3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 154774464
1-[[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylurea
CID 129432047
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-[(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]methanimine
CID 4829730
3-[(2Z)-2-[(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820831
N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 131674302
1-[(Z)-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylideneamino]-3-phenylthiourea
CID 7041326
1-[[3-[(2,4-dichlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-3-ethylthiourea
CID 3641057
N-[(Z)-[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]benzenesulfonamide
CID 6158019
(E)-4-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-1,1,1-trifluorobut-3-en-2-one
CID 2306752
N,N-diethyl-4-[(3-methanehydrazonoyl-2-morpholin-4-ylcyclopent-2-en-1-ylidene)methyl]aniline
CID 3725515

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (CID 6905178) is N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is CRTQYTCANXMCCM-DIVXCTPQSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-16-13-17(2)27-23(26-16)28-25-15-20-6-5-19(14-18-3-7-21(24)8-4-18)22(20)29-9-11-30-12-10-29/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,26,27,28)/b19-14+,25-15+.
What are the key properties of N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 423.95 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 6905178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).