2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one

C17H20Cl2FN5O3 — CID 154962409

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILES[H]/N=C(\CF)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCO
InChIInChI=1S/C17H20Cl2FN5O3/c18-11-2-1-10(7-12(11)19)9-23-17-24-14(13(21)8-20)15(16(27)25-17)22-3-5-28-6-4-26/h1-2,7,21-22,26H,3-6,8-9H2,(H2,23,24,25,27)/b21-13+
InChIKeyWRJDFBPXSNQYGU-FYJGNVAPSA-N
MW432.28 g/mol
LogP2.45
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 154962409) has the molecular formula C17H20Cl2FN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID154962409
Molecular FormulaC17H20Cl2FN5O3
Molecular Weight432.28 g/mol
Exact Mass431.09
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILES[H]/N=C(\CF)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCO
InChIInChI=1S/C17H20Cl2FN5O3/c18-11-2-1-10(7-12(11)19)9-23-17-24-14(13(21)8-20)15(16(27)25-17)22-3-5-28-6-4-26/h1-2,7,21-22,26H,3-6,8-9H2,(H2,23,24,25,27)/b21-13+
InChIKeyWRJDFBPXSNQYGU-FYJGNVAPSA-N
XLogP2.45
TPSA123.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one (CID 154962409) is 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one is [H]/N=C(\CF)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NCCOCCO.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is WRJDFBPXSNQYGU-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H20Cl2FN5O3/c18-11-2-1-10(7-12(11)19)9-23-17-24-14(13(21)8-20)15(16(27)25-17)22-3-5-28-6-4-26/h1-2,7,21-22,26H,3-6,8-9H2,(H2,23,24,25,27)/b21-13+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 432.28 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-(2-fluoroethanimidoyl)-5-[2-(2-hydroxyethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 154962409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).