2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile

C17H19N5 — CID 124744370

IUPAC2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2Cc3ccccc3N(C)C[C@@H]2C)n1
InChIInChI=1S/C17H19N5/c1-12-8-15(9-18)20-17(19-12)22-11-14-6-4-5-7-16(14)21(3)10-13(22)2/h4-8,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZXIHWTFXWJXLOR-ZDUSSCGKSA-N
MW293.37 g/mol
LogP2.50
Rot. Bonds1

About 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile

2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 124744370) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID124744370
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2Cc3ccccc3N(C)C[C@@H]2C)n1
InChIInChI=1S/C17H19N5/c1-12-8-15(9-18)20-17(19-12)22-11-14-6-4-5-7-16(14)21(3)10-13(22)2/h4-8,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyZXIHWTFXWJXLOR-ZDUSSCGKSA-N
XLogP2.50
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile (CID 124744370) is 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2Cc3ccccc3N(C)C[C@@H]2C)n1.
What is the InChIKey of 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is ZXIHWTFXWJXLOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N5/c1-12-8-15(9-18)20-17(19-12)22-11-14-6-4-5-7-16(14)21(3)10-13(22)2/h4-8,13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile?
2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 124744370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).