2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one

C21H25Cl2N5O2 — CID 154962168

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC/C(=C/OC)N=C
InChIInChI=1S/C21H25Cl2N5O2/c1-25-15(13-30-2)6-4-3-5-7-16-19(11-24)27-21(28-20(16)29)26-12-14-8-9-17(22)18(23)10-14/h8-11,13,24H,1,3-7,12H2,2H3,(H2,26,27,28,29)/b15-13-,24-11+
InChIKeyLICSLHFWOZTHDY-VJJNUWJGSA-N
MW450.37 g/mol
LogP4.98
Rot. Bonds12

About 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one (PubChem CID 154962168) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one
PubChem CID154962168
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC/C(=C/OC)N=C
InChIInChI=1S/C21H25Cl2N5O2/c1-25-15(13-30-2)6-4-3-5-7-16-19(11-24)27-21(28-20(16)29)26-12-14-8-9-17(22)18(23)10-14/h8-11,13,24H,1,3-7,12H2,2H3,(H2,26,27,28,29)/b15-13-,24-11+
InChIKeyLICSLHFWOZTHDY-VJJNUWJGSA-N
XLogP4.98
TPSA103.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(7-hydroxy-6-oxoheptyl)-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962101
2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962200
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one
CID 154962187
2-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one
CID 154962027
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one;dihydrochloride
CID 165019181
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 154961896
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962245
2-[(3,4-dichlorophenyl)methylamino]-5-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962207
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 164730731
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 154961910
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1H-pyrimidin-6-one
CID 164730729
4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate
CID 154961891

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one (CID 154962168) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC/C(=C/OC)N=C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one?
The InChIKey is LICSLHFWOZTHDY-VJJNUWJGSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-25-15(13-30-2)6-4-3-5-7-16-19(11-24)27-21(28-20(16)29)26-12-14-8-9-17(22)18(23)10-14/h8-11,13,24H,1,3-7,12H2,2H3,(H2,26,27,28,29)/b15-13-,24-11+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one has a molecular weight of 450.37 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154962168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).