2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one

C18H22Cl2N4O — CID 148936788

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC
InChIInChI=1S/C18H22Cl2N4O/c1-3-4-5-6-13-16(11(2)21)23-18(24-17(13)25)22-10-12-7-8-14(19)15(20)9-12/h7-9,21H,3-6,10H2,1-2H3,(H2,22,23,24,25)/b21-11+
InChIKeyPNCLIZBZEJPTLS-SRZZPIQSSA-N
MW381.31 g/mol
LogP4.81
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 148936788) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID148936788
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one
SMILES[H]/N=C(\C)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC
InChIInChI=1S/C18H22Cl2N4O/c1-3-4-5-6-13-16(11(2)21)23-18(24-17(13)25)22-10-12-7-8-14(19)15(20)9-12/h7-9,21H,3-6,10H2,1-2H3,(H2,22,23,24,25)/b21-11+
InChIKeyPNCLIZBZEJPTLS-SRZZPIQSSA-N
XLogP4.81
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one (CID 148936788) is 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one is [H]/N=C(\C)c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCCCC.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is PNCLIZBZEJPTLS-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H22Cl2N4O/c1-3-4-5-6-13-16(11(2)21)23-18(24-17(13)25)22-10-12-7-8-14(19)15(20)9-12/h7-9,21H,3-6,10H2,1-2H3,(H2,22,23,24,25)/b21-11+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 381.31 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-ethanimidoyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 148936788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).