8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one

C17H19Cl2N5O — CID 86633909

IUPAC8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC)c2cc(Nc3nc(Cl)ncc3Cl)ccc2C1=O
InChIInChI=1S/C17H19Cl2N5O/c1-3-23-7-8-24(4-2)16(25)12-6-5-11(9-14(12)23)21-15-13(18)10-20-17(19)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNXDITOWEMUESKK-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.83
Rot. Bonds4

About 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one

8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 86633909) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID86633909
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC Name8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC)c2cc(Nc3nc(Cl)ncc3Cl)ccc2C1=O
InChIInChI=1S/C17H19Cl2N5O/c1-3-23-7-8-24(4-2)16(25)12-6-5-11(9-14(12)23)21-15-13(18)10-20-17(19)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNXDITOWEMUESKK-UHFFFAOYSA-N
XLogP3.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one (CID 86633909) is 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(CC)c2cc(Nc3nc(Cl)ncc3Cl)ccc2C1=O.
What is the InChIKey of 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is NXDITOWEMUESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O/c1-3-23-7-8-24(4-2)16(25)12-6-5-11(9-14(12)23)21-15-13(18)10-20-17(19)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 380.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dichloropyrimidin-4-yl)amino]-1,4-diethyl-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 86633909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).