5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine

C24H23N5 — CID 145388018

IUPAC5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(C(\C=C/C=C)=C\C)/c1c(N)ncnc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H23N5/c1-3-5-10-17(4-2)22(25)21-23(26)27-16-28-24(21)29-20-14-9-13-19(15-20)18-11-7-6-8-12-18/h3-16,25H,1H2,2H3,(H3,26,27,28,29)/b10-5-,17-4+,25-22+
InChIKeyVOLOVMZOQLGTBI-CNKQIDBUSA-N
MW381.48 g/mol
LogP5.53
Rot. Bonds7

About 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine

5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine (PubChem CID 145388018) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine
PubChem CID145388018
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(C(\C=C/C=C)=C\C)/c1c(N)ncnc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H23N5/c1-3-5-10-17(4-2)22(25)21-23(26)27-16-28-24(21)29-20-14-9-13-19(15-20)18-11-7-6-8-12-18/h3-16,25H,1H2,2H3,(H3,26,27,28,29)/b10-5-,17-4+,25-22+
InChIKeyVOLOVMZOQLGTBI-CNKQIDBUSA-N
XLogP5.53
TPSA87.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.53
H-Bond Donors ≤ 53
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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Related Compounds

4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
CID 145280393
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130216909
5-ethyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 80754890
3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 118516884
3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
(2Z)-1-(3-methyl-5-phenylphenyl)penta-2,4-dien-1-imine
CID 144968069
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 145388033

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine (CID 145388018) is 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine is [H]/N=C(C(\C=C/C=C)=C\C)/c1c(N)ncnc1Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is VOLOVMZOQLGTBI-CNKQIDBUSA-N. The full InChI is InChI=1S/C24H23N5/c1-3-5-10-17(4-2)22(25)21-23(26)27-16-28-24(21)29-20-14-9-13-19(15-20)18-11-7-6-8-12-18/h3-16,25H,1H2,2H3,(H3,26,27,28,29)/b10-5-,17-4+,25-22+.
What are the key properties of 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine?
5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 381.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145388018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).