2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one

C19H24Cl2N4O3 — CID 154962200

IUPAC2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC(CO)CO
InChIInChI=1S/C19H24Cl2N4O3/c20-15-6-5-12(7-16(15)21)9-23-19-24-17(8-22)14(18(28)25-19)4-2-1-3-13(10-26)11-27/h5-8,13,22,26-27H,1-4,9-11H2,(H2,23,24,25,28)/b22-8+
InChIKeyIJTDTRXKFFKRGD-GZIVZEMBSA-N
MW427.33 g/mol
LogP3.00
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 154962200) has the molecular formula C19H24Cl2N4O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
PubChem CID154962200
Molecular FormulaC19H24Cl2N4O3
Molecular Weight427.33 g/mol
Exact Mass426.12
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC(CO)CO
InChIInChI=1S/C19H24Cl2N4O3/c20-15-6-5-12(7-16(15)21)9-23-19-24-17(8-22)14(18(28)25-19)4-2-1-3-13(10-26)11-27/h5-8,13,22,26-27H,1-4,9-11H2,(H2,23,24,25,28)/b22-8+
InChIKeyIJTDTRXKFFKRGD-GZIVZEMBSA-N
XLogP3.00
TPSA122.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(7-hydroxy-6-oxoheptyl)-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962101
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(Z)-7-methoxy-6-(methylideneamino)hept-6-enyl]-1H-pyrimidin-6-one
CID 154962168
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[4-[4-(3-methoxypropyl)cyclooctyl]butyl]-1H-pyrimidin-6-one
CID 154962187
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-(1H-indazol-5-ylmethylamino)-4-methanimidoyl-5-pentyl-1H-pyrimidin-6-one
CID 154962027
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]-5-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methanimidoyl-1H-pyrimidin-6-one
CID 154962245
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
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150408456
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 164730731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one (CID 154962200) is 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC(CO)CO.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is IJTDTRXKFFKRGD-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H24Cl2N4O3/c20-15-6-5-12(7-16(15)21)9-23-19-24-17(8-22)14(18(28)25-19)4-2-1-3-13(10-26)11-27/h5-8,13,22,26-27H,1-4,9-11H2,(H2,23,24,25,28)/b22-8+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 427.33 g/mol, XLogP of 3.00, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-5-[6-hydroxy-5-(hydroxymethyl)hexyl]-4-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).