N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide

C27H20Cl2N6O2 — CID 118493659

IUPACN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide
SMILESCC(Nc1nc(Cl)ncc1NC(=O)c1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20Cl2N6O2/c1-16(31-23-21(15-30-27(29)34-23)33-25(36)17-9-4-2-5-10-17)24-32-20-14-8-13-19(28)22(20)26(37)35(24)18-11-6-3-7-12-18/h2-16H,1H3,(H,33,36)(H,30,31,34)
InChIKeyAHTPGFOJSDSMEG-UHFFFAOYSA-N
MW531.40 g/mol
LogP5.91
Rot. Bonds6

About N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide

N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide (PubChem CID 118493659) has the molecular formula C27H20Cl2N6O2 and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide
PubChem CID118493659
Molecular FormulaC27H20Cl2N6O2
Molecular Weight531.40 g/mol
Exact Mass530.10
IUPAC NameN-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide
SMILESCC(Nc1nc(Cl)ncc1NC(=O)c1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20Cl2N6O2/c1-16(31-23-21(15-30-27(29)34-23)33-25(36)17-9-4-2-5-10-17)24-32-20-14-8-13-19(28)22(20)26(37)35(24)18-11-6-3-7-12-18/h2-16H,1H3,(H,33,36)(H,30,31,34)
InChIKeyAHTPGFOJSDSMEG-UHFFFAOYSA-N
XLogP5.91
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]methanesulfonamide
CID 118493650
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
2-[1-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
(2S)-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 142740117
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
2-[1-[[5-[2-(6-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232629

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide (CID 118493659) is N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide is CC(Nc1nc(Cl)ncc1NC(=O)c1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide?
The InChIKey is AHTPGFOJSDSMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O2/c1-16(31-23-21(15-30-27(29)34-23)33-25(36)17-9-4-2-5-10-17)24-32-20-14-8-13-19(28)22(20)26(37)35(24)18-11-6-3-7-12-18/h2-16H,1H3,(H,33,36)(H,30,31,34).
What are the key properties of N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide?
N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide has a molecular weight of 531.40 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 118493659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).