5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one

C20H14Cl2IN5O — CID 118493955

IUPAC5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(Cl)ncc1I)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H14Cl2IN5O/c1-11(25-17-14(23)10-24-20(22)27-17)18-26-15-9-5-8-13(21)16(15)19(29)28(18)12-6-3-2-4-7-12/h2-11H,1H3,(H,24,25,27)
InChIKeyDQTTWCSQZJNGSC-UHFFFAOYSA-N
MW538.18 g/mol
LogP5.26
Rot. Bonds4

About 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one

5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one (PubChem CID 118493955) has the molecular formula C20H14Cl2IN5O and a molecular weight of 538.18 g/mol. Its IUPAC name is 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
PubChem CID118493955
Molecular FormulaC20H14Cl2IN5O
Molecular Weight538.18 g/mol
Exact Mass536.96
IUPAC Name5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
SMILESCC(Nc1nc(Cl)ncc1I)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H14Cl2IN5O/c1-11(25-17-14(23)10-24-20(22)27-17)18-26-15-9-5-8-13(21)16(15)19(29)28(18)12-6-3-2-4-7-12/h2-11H,1H3,(H,24,25,27)
InChIKeyDQTTWCSQZJNGSC-UHFFFAOYSA-N
XLogP5.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.18
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidin-5-yl]benzamide
CID 118493659
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
2-[(1S)-1-[[2-amino-5-(furan-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494066
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-[[2-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493970
5-chloro-2-[(1R)-1-[[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-phenylquinazolin-4-one
CID 118493870
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 118493858
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one (CID 118493955) is 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one is CC(Nc1nc(Cl)ncc1I)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
The InChIKey is DQTTWCSQZJNGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2IN5O/c1-11(25-17-14(23)10-24-20(22)27-17)18-26-15-9-5-8-13(21)16(15)19(29)28(18)12-6-3-2-4-7-12/h2-11H,1H3,(H,24,25,27).
What are the key properties of 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one?
5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 538.18 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).