5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one

C22H22ClN5O — CID 175126406

IUPAC5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one
SMILESCc1cccc(-n2c(C(C)NC3=CN(C)CN=C3)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C22H22ClN5O/c1-14-6-4-7-17(10-14)28-21(15(2)25-16-11-24-13-27(3)12-16)26-19-9-5-8-18(23)20(19)22(28)29/h4-12,15,25H,13H2,1-3H3
InChIKeyNEONHNCVNPNEJR-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.81
Rot. Bonds4

About 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one

5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one (PubChem CID 175126406) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one
PubChem CID175126406
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one
SMILESCc1cccc(-n2c(C(C)NC3=CN(C)CN=C3)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C22H22ClN5O/c1-14-6-4-7-17(10-14)28-21(15(2)25-16-11-24-13-27(3)12-16)26-19-9-5-8-18(23)20(19)22(28)29/h4-12,15,25H,13H2,1-3H3
InChIKeyNEONHNCVNPNEJR-UHFFFAOYSA-N
XLogP3.81
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one with MolForge

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Related Compounds

8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
4-[[(1S)-1-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427724
2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 134427763
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
5-chloro-2-[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 118493955
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 141422293
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one (CID 175126406) is 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one is Cc1cccc(-n2c(C(C)NC3=CN(C)CN=C3)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one?
The InChIKey is NEONHNCVNPNEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-14-6-4-7-17(10-14)28-21(15(2)25-16-11-24-13-27(3)12-16)26-19-9-5-8-18(23)20(19)22(28)29/h4-12,15,25H,13H2,1-3H3.
What are the key properties of 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one?
5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one has a molecular weight of 407.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methylphenyl)-2-[1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]quinazolin-4-one is sourced from PubChem (CID 175126406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).