1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one

C24H30N8O — CID 146585951

IUPAC1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C24H30N8O/c1-16-14-21(30(4)13-12-29(2)3)17(25)15-18(16)27-23-26-11-10-22(28-23)32-20-9-7-6-8-19(20)31(5)24(32)33/h6-11,14-15H,12-13,25H2,1-5H3,(H,26,27,28)
InChIKeyGZYDRKZOROHUKL-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one

1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 146585951) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID146585951
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C24H30N8O/c1-16-14-21(30(4)13-12-29(2)3)17(25)15-18(16)27-23-26-11-10-22(28-23)32-20-9-7-6-8-19(20)31(5)24(32)33/h6-11,14-15H,12-13,25H2,1-5H3,(H,26,27,28)
InChIKeyGZYDRKZOROHUKL-UHFFFAOYSA-N
XLogP2.75
TPSA97.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one (CID 146585951) is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one is Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2c(=O)n(C)c3ccccc32)n1.
What is the InChIKey of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is GZYDRKZOROHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-16-14-21(30(4)13-12-29(2)3)17(25)15-18(16)27-23-26-11-10-22(28-23)32-20-9-7-6-8-19(20)31(5)24(32)33/h6-11,14-15H,12-13,25H2,1-5H3,(H,26,27,28).
What are the key properties of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one?
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 446.56 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 146585951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).