2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide

C21H17ClN6O2 — CID 134276514

IUPAC2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CNc1cc(Cl)ncn1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C21H17ClN6O2/c22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25)
InChIKeyYCYIZVKTMRZHDM-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.47
Rot. Bonds5

About 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide

2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 134276514) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
PubChem CID134276514
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CNc1cc(Cl)ncn1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C21H17ClN6O2/c22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25)
InChIKeyYCYIZVKTMRZHDM-UHFFFAOYSA-N
XLogP2.47
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide (CID 134276514) is 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide is O=C(CNc1cc(Cl)ncn1)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is YCYIZVKTMRZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25).
What are the key properties of 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide?
2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 420.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyrimidin-4-yl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 134276514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).