3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide

C21H18Cl2N8O2 — CID 118571622

IUPAC3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C21H18Cl2N8O2/c1-9(27-18-15(23)16(24)29-21(26)30-18)19-28-13-7-3-6-12(22)14(13)20(33)31(19)11-5-2-4-10(8-11)17(25)32/h2-9H,1H3,(H2,25,32)(H5,24,26,27,29,30)
InChIKeyHAYKWVNLHMQFSX-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.92
Rot. Bonds5

About 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide

3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571622) has the molecular formula C21H18Cl2N8O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571622
Molecular FormulaC21H18Cl2N8O2
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C21H18Cl2N8O2/c1-9(27-18-15(23)16(24)29-21(26)30-18)19-28-13-7-3-6-12(22)14(13)20(33)31(19)11-5-2-4-10(8-11)17(25)32/h2-9H,1H3,(H2,25,32)(H5,24,26,27,29,30)
InChIKeyHAYKWVNLHMQFSX-UHFFFAOYSA-N
XLogP2.92
TPSA167.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide with MolForge

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Related Compounds

3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2-[1-[(5-acetyl-2,6-diaminopyrimidin-4-yl)amino]ethyl]-5-chloro-3-(3-fluoro-5-phosphanylphenyl)quinazolin-4-one
CID 166785311
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
CID 118574265
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide (CID 118571622) is 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide is CC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is HAYKWVNLHMQFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N8O2/c1-9(27-18-15(23)16(24)29-21(26)30-18)19-28-13-7-3-6-12(22)14(13)20(33)31(19)11-5-2-4-10(8-11)17(25)32/h2-9H,1H3,(H2,25,32)(H5,24,26,27,29,30).
What are the key properties of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide?
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 485.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).