ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one

C28H37N5O — CID 159638396

IUPACethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC.CC.Cc1nc(C)c(C)c(N(C)C2N=C(c3ccccc3)c3ccccc3N(C)C2=O)n1
InChIInChI=1S/C24H25N5O.2C2H6/c1-15-16(2)25-17(3)26-22(15)29(5)23-24(30)28(4)20-14-10-9-13-19(20)21(27-23)18-11-7-6-8-12-18;2*1-2/h6-14,23H,1-5H3;2*1-2H3
InChIKeyMQALENDFWLTHLA-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.73
Rot. Bonds3

About ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one

ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 159638396) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Nameethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID159638396
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Nameethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC.CC.Cc1nc(C)c(C)c(N(C)C2N=C(c3ccccc3)c3ccccc3N(C)C2=O)n1
InChIInChI=1S/C24H25N5O.2C2H6/c1-15-16(2)25-17(3)26-22(15)29(5)23-24(30)28(4)20-14-10-9-13-19(20)21(27-23)18-11-7-6-8-12-18;2*1-2/h6-14,23H,1-5H3;2*1-2H3
InChIKeyMQALENDFWLTHLA-UHFFFAOYSA-N
XLogP5.73
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 159638396) is ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one is CC.CC.Cc1nc(C)c(C)c(N(C)C2N=C(c3ccccc3)c3ccccc3N(C)C2=O)n1.
What is the InChIKey of ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is MQALENDFWLTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O.2C2H6/c1-15-16(2)25-17(3)26-22(15)29(5)23-24(30)28(4)20-14-10-9-13-19(20)21(27-23)18-11-7-6-8-12-18;2*1-2/h6-14,23H,1-5H3;2*1-2H3.
What are the key properties of ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one?
ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 459.64 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 159638396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).