2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one

C21H24N4O2 — CID 145071590

IUPAC2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)C(/C=C\C)=C/C=C)nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H24N4O2/c1-3-8-16(9-4-2)18(26)14-23-20-17(13-22)21(27)25-19(24-20)12-15-10-6-5-7-11-15/h3-11,13,18,22,26H,1,12,14H2,2H3,(H2,23,24,25,27)/b9-4-,16-8+,22-13+
InChIKeyDUPNXIUUTRQNQJ-JBWFDJSQSA-N
MW364.45 g/mol
LogP2.82
Rot. Bonds9

About 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one

2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 145071590) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID145071590
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)C(/C=C\C)=C/C=C)nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H24N4O2/c1-3-8-16(9-4-2)18(26)14-23-20-17(13-22)21(27)25-19(24-20)12-15-10-6-5-7-11-15/h3-11,13,18,22,26H,1,12,14H2,2H3,(H2,23,24,25,27)/b9-4-,16-8+,22-13+
InChIKeyDUPNXIUUTRQNQJ-JBWFDJSQSA-N
XLogP2.82
TPSA101.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.82
H-Bond Donors ≤ 54
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

(E)-3-((benzylimino)methyl)-2-((2-hydroxyethyl)amino)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1565693
2-[(4-fluorophenyl)methyl]-4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 141917512
5-ethanimidoyl-4-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-1H-pyrimidin-6-one
CID 145199250
4-[[(2R)-2-hydroxypropyl]amino]-2-[(3-methylphenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135995036
2-benzyl-4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 141917499
4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-5-methanimidoyl-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 141917528
2-benzyl-5-ethanimidoyl-4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-1H-pyrimidin-6-one
CID 141917534
4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-2-[hydroxy(phenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 141917551
4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142971942
2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 145071645
2-ethyl-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyrimidin-6-one
CID 136973939
2-cyclopropyl-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyrimidin-6-one
CID 136973941

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one (CID 145071590) is 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NCC(O)C(/C=C\C)=C/C=C)nc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is DUPNXIUUTRQNQJ-JBWFDJSQSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-8-16(9-4-2)18(26)14-23-20-17(13-22)21(27)25-19(24-20)12-15-10-6-5-7-11-15/h3-11,13,18,22,26H,1,12,14H2,2H3,(H2,23,24,25,27)/b9-4-,16-8+,22-13+.
What are the key properties of 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one?
2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 364.45 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 145071590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).