2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one

C28H40Cl2N4O2 — CID 154962187

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC1CCCCC(CCCOC)CC1
InChIInChI=1S/C28H40Cl2N4O2/c1-36-16-6-10-21-8-3-2-7-20(12-13-21)9-4-5-11-23-26(18-31)33-28(34-27(23)35)32-19-22-14-15-24(29)25(30)17-22/h14-15,17-18,20-21,31H,2-13,16,19H2,1H3,(H2,32,33,34,35)/b31-18+
InChIKeyFGTOOPNLUDAMMW-FDAWAROLSA-N
MW535.56 g/mol
LogP7.41
Rot. Bonds13

About 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one (PubChem CID 154962187) has the molecular formula C28H40Cl2N4O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one
PubChem CID154962187
Molecular FormulaC28H40Cl2N4O2
Molecular Weight535.56 g/mol
Exact Mass534.25
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC1CCCCC(CCCOC)CC1
InChIInChI=1S/C28H40Cl2N4O2/c1-36-16-6-10-21-8-3-2-7-20(12-13-21)9-4-5-11-23-26(18-31)33-28(34-27(23)35)32-19-22-14-15-24(29)25(30)17-22/h14-15,17-18,20-21,31H,2-13,16,19H2,1H3,(H2,32,33,34,35)/b31-18+
InChIKeyFGTOOPNLUDAMMW-FDAWAROLSA-N
XLogP7.41
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylamino]-5-[6-(2-hydroxyethoxy)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
CID 147353189
2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one
CID 148936788
5-(5-cyclobutylpentyl)-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 152995193
5-butylpyrrolidin-2-one;2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-methyl-1H-pyrimidin-6-one
CID 153620648
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-methyl-1H-pyrimidin-6-one
CID 153620649
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[6-(2-oxopyrrolidin-1-yl)hexyl]-1H-pyrimidin-6-one
CID 153620650
5-[6-[2-(2-butoxyethoxy)ethoxy]hexyl]-2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 153620654
[5-(7-acetyloxyheptyl)-4-methanimidoyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl]-[(3,4-dichlorophenyl)methyl]azanide
CID 153620681
2-[(3,4-dichlorophenyl)methylamino]-5-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]pentyl]-4-methanimidoyl-1H-pyrimidin-6-one
CID 153620695
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-(9-methoxynonyl)-1H-pyrimidin-6-one
CID 153620714
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[6-[2-(methylsulfanylmethoxy)ethoxy]hexyl]-1H-pyrimidin-6-one
CID 153620741
2-[6-[2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-6-oxo-2,3-dihydro-1H-pyrimidin-5-yl]hexoxy]acetamide
CID 153620749

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one (CID 154962187) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC1CCCCC(CCCOC)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one?
The InChIKey is FGTOOPNLUDAMMW-FDAWAROLSA-N. The full InChI is InChI=1S/C28H40Cl2N4O2/c1-36-16-6-10-21-8-3-2-7-20(12-13-21)9-4-5-11-23-26(18-31)33-28(34-27(23)35)32-19-22-14-15-24(29)25(30)17-22/h14-15,17-18,20-21,31H,2-13,16,19H2,1H3,(H2,32,33,34,35)/b31-18+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one has a molecular weight of 535.56 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154962187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).