3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide

C21H17Cl3N8O2 — CID 139556639

IUPAC3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c(CCNc3nc(N)nc(N)c3Cl)nc3c(Cl)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C21H17Cl3N8O2/c22-11-4-5-12(23)16-14(11)20(34)32(10-3-1-2-9(8-10)18(26)33)13(29-16)6-7-28-19-15(24)17(25)30-21(27)31-19/h1-5,8H,6-7H2,(H2,26,33)(H5,25,27,28,30,31)
InChIKeyXDRWZOJLOFOOKK-UHFFFAOYSA-N
MW519.78 g/mol
LogP3.05
Rot. Bonds6

About 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide

3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide (PubChem CID 139556639) has the molecular formula C21H17Cl3N8O2 and a molecular weight of 519.78 g/mol. Its IUPAC name is 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
PubChem CID139556639
Molecular FormulaC21H17Cl3N8O2
Molecular Weight519.78 g/mol
Exact Mass518.05
IUPAC Name3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c(CCNc3nc(N)nc(N)c3Cl)nc3c(Cl)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C21H17Cl3N8O2/c22-11-4-5-12(23)16-14(11)20(34)32(10-3-1-2-9(8-10)18(26)33)13(29-16)6-7-28-19-15(24)17(25)30-21(27)31-19/h1-5,8H,6-7H2,(H2,26,33)(H5,25,27,28,30,31)
InChIKeyXDRWZOJLOFOOKK-UHFFFAOYSA-N
XLogP3.05
TPSA167.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide (CID 139556639) is 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide is NC(=O)c1cccc(-n2c(CCNc3nc(N)nc(N)c3Cl)nc3c(Cl)ccc(Cl)c3c2=O)c1.
What is the InChIKey of 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is XDRWZOJLOFOOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N8O2/c22-11-4-5-12(23)16-14(11)20(34)32(10-3-1-2-9(8-10)18(26)33)13(29-16)6-7-28-19-15(24)17(25)30-21(27)31-19/h1-5,8H,6-7H2,(H2,26,33)(H5,25,27,28,30,31).
What are the key properties of 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 519.78 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 139556639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).