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

C22H23Cl2N7O — CID 164730731

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23Cl2N7O/c23-16-5-4-14(11-17(16)24)13-27-22-29-18(12-25)20(21(32)30-22)28-15-6-9-31(10-7-15)19-3-1-2-8-26-19/h1-5,8,11-12,15,25,28H,6-7,9-10,13H2,(H2,27,29,30,32)/b25-12+
InChIKeyBUJHDRFTOSEOMH-BRJLIKDPSA-N
MW472.38 g/mol
LogP4.16
Rot. Bonds7

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

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 164730731) has the molecular formula C22H23Cl2N7O and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID164730731
Molecular FormulaC22H23Cl2N7O
Molecular Weight472.38 g/mol
Exact Mass471.13
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23Cl2N7O/c23-16-5-4-14(11-17(16)24)13-27-22-29-18(12-25)20(21(32)30-22)28-15-6-9-31(10-7-15)19-3-1-2-8-26-19/h1-5,8,11-12,15,25,28H,6-7,9-10,13H2,(H2,27,29,30,32)/b25-12+
InChIKeyBUJHDRFTOSEOMH-BRJLIKDPSA-N
XLogP4.16
TPSA109.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.16
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-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one (CID 164730731) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is BUJHDRFTOSEOMH-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23Cl2N7O/c23-16-5-4-14(11-17(16)24)13-27-22-29-18(12-25)20(21(32)30-22)28-15-6-9-31(10-7-15)19-3-1-2-8-26-19/h1-5,8,11-12,15,25,28H,6-7,9-10,13H2,(H2,27,29,30,32)/b25-12+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 472.38 g/mol, XLogP of 4.16, 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-2-ylpiperidin-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 164730731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).