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

C21H21Cl2N7O2S — CID 154962363

IUPAC2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(C(=O)c2nccs2)CC1
InChIInChI=1S/C21H21Cl2N7O2S/c22-14-2-1-12(9-15(14)23)11-26-21-28-16(10-24)17(18(31)29-21)27-13-3-6-30(7-4-13)20(32)19-25-5-8-33-19/h1-2,5,8-10,13,24,27H,3-4,6-7,11H2,(H2,26,28,29,31)/b24-10+
InChIKeyOSWWPTFUJKBDBR-YSURURNPSA-N
MW506.42 g/mol
LogP3.86
Rot. Bonds7

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

2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 154962363) has the molecular formula C21H21Cl2N7O2S and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID154962363
Molecular FormulaC21H21Cl2N7O2S
Molecular Weight506.42 g/mol
Exact Mass505.09
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(C(=O)c2nccs2)CC1
InChIInChI=1S/C21H21Cl2N7O2S/c22-14-2-1-12(9-15(14)23)11-26-21-28-16(10-24)17(18(31)29-21)27-13-3-6-30(7-4-13)20(32)19-25-5-8-33-19/h1-2,5,8-10,13,24,27H,3-4,6-7,11H2,(H2,26,28,29,31)/b24-10+
InChIKeyOSWWPTFUJKBDBR-YSURURNPSA-N
XLogP3.86
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one (CID 154962363) is 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one is [H]/N=C/c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC1CCN(C(=O)c2nccs2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is OSWWPTFUJKBDBR-YSURURNPSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2S/c22-14-2-1-12(9-15(14)23)11-26-21-28-16(10-24)17(18(31)29-21)27-13-3-6-30(7-4-13)20(32)19-25-5-8-33-19/h1-2,5,8-10,13,24,27H,3-4,6-7,11H2,(H2,26,28,29,31)/b24-10+.
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 506.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-4-methanimidoyl-5-[[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 154962363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).