2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

C21H21Cl2N7O — CID 154961910

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILES[H]/N=C\c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccncc2)C1
InChIInChI=1S/C21H21Cl2N7O/c22-16-2-1-13(9-17(16)23)11-26-21-28-18(10-24)19(20(31)29-21)27-14-5-8-30(12-14)15-3-6-25-7-4-15/h1-4,6-7,9-10,14,24,27H,5,8,11-12H2,(H2,26,28,29,31)/b24-10-
InChIKeyQJCZKRHQKORRPD-VROXFSQNSA-N
MW458.35 g/mol
LogP3.77
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 154961910) has the molecular formula C21H21Cl2N7O and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID154961910
Molecular FormulaC21H21Cl2N7O
Molecular Weight458.35 g/mol
Exact Mass457.12
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILES[H]/N=C\c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccncc2)C1
InChIInChI=1S/C21H21Cl2N7O/c22-16-2-1-13(9-17(16)23)11-26-21-28-18(10-24)19(20(31)29-21)27-14-5-8-30(12-14)15-3-6-25-7-4-15/h1-4,6-7,9-10,14,24,27H,5,8,11-12H2,(H2,26,28,29,31)/b24-10-
InChIKeyQJCZKRHQKORRPD-VROXFSQNSA-N
XLogP3.77
TPSA109.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 154961910) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is [H]/N=C\c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccncc2)C1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is QJCZKRHQKORRPD-VROXFSQNSA-N. The full InChI is InChI=1S/C21H21Cl2N7O/c22-16-2-1-13(9-17(16)23)11-26-21-28-18(10-24)19(20(31)29-21)27-14-5-8-30(12-14)15-3-6-25-7-4-15/h1-4,6-7,9-10,14,24,27H,5,8,11-12H2,(H2,26,28,29,31)/b24-10-.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 458.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-4-ylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 154961910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).