4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one

C24H35N3O — CID 145481585

IUPAC4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
SMILESC=C/C=C(\C=C/C)Cc1nc(CC)c(CCNCC/C=C\C/C=C\C)c(=O)[nH]1
InChIInChI=1S/C24H35N3O/c1-5-9-10-11-12-13-17-25-18-16-21-22(8-4)26-23(27-24(21)28)19-20(14-6-2)15-7-3/h5-7,9,11-12,14-15,25H,2,8,10,13,16-19H2,1,3-4H3,(H,26,27,28)/b9-5-,12-11-,15-7-,20-14+
InChIKeyCNDQJYDIAZJMKG-VEGPZKBMSA-N
MW381.56 g/mol
LogP4.61
Rot. Bonds13

About 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one

4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one (PubChem CID 145481585) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
PubChem CID145481585
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one
SMILESC=C/C=C(\C=C/C)Cc1nc(CC)c(CCNCC/C=C\C/C=C\C)c(=O)[nH]1
InChIInChI=1S/C24H35N3O/c1-5-9-10-11-12-13-17-25-18-16-21-22(8-4)26-23(27-24(21)28)19-20(14-6-2)15-7-3/h5-7,9,11-12,14-15,25H,2,8,10,13,16-19H2,1,3-4H3,(H,26,27,28)/b9-5-,12-11-,15-7-,20-14+
InChIKeyCNDQJYDIAZJMKG-VEGPZKBMSA-N
XLogP4.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Allyl-2,6-dimethyl-4-pyrimidinol
CID 135447922
4-methyl-5-prop-2-enyl-2-propyl-1H-pyrimidin-6-one
CID 137277384
5-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one
CID 136109862
5-(2-aminoethyl)-2,4-diethyl-1H-pyrimidin-6-one
CID 136328315
4-(3,5-dimethylocta-2,4-dien-2-yl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 137127237
2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 143029349
ethane;4-ethenyl-2-methyl-5-prop-1-en-2-yl-1H-pyrimidin-6-one
CID 143124846
N-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;ethane
CID 143940497
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-pent-1-en-2-yl-5-propyl-1H-pyrimidin-6-one;methanamine
CID 144074765
5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
CID 144566937
N,N-dipropylcyclohexanamine;5-ethyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-pyrimidin-6-one
CID 145274600
2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 145481609

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one (CID 145481585) is 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one is C=C/C=C(\C=C/C)Cc1nc(CC)c(CCNCC/C=C\C/C=C\C)c(=O)[nH]1.
What is the InChIKey of 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one?
The InChIKey is CNDQJYDIAZJMKG-VEGPZKBMSA-N. The full InChI is InChI=1S/C24H35N3O/c1-5-9-10-11-12-13-17-25-18-16-21-22(8-4)26-23(27-24(21)28)19-20(14-6-2)15-7-3/h5-7,9,11-12,14-15,25H,2,8,10,13,16-19H2,1,3-4H3,(H,26,27,28)/b9-5-,12-11-,15-7-,20-14+.
What are the key properties of 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one?
4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one has a molecular weight of 381.56 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[2-[[(3Z,6Z)-octa-3,6-dienyl]amino]ethyl]-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 145481585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).