4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide

C20H22ClN5O — CID 56651607

IUPAC4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide
SMILESCCc1nc(N[C@H](CNC)c2cccc(Cl)c2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C20H22ClN5O/c1-3-17-25-18-14(19(22)27)8-5-9-15(18)20(26-17)24-16(11-23-2)12-6-4-7-13(21)10-12/h4-10,16,23H,3,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t16-/m1/s1
InChIKeyGZSKSABPMQXDBI-MRXNPFEDSA-N
MW383.88 g/mol
LogP3.32
Rot. Bonds7

About 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide

4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide (PubChem CID 56651607) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide
PubChem CID56651607
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide
SMILESCCc1nc(N[C@H](CNC)c2cccc(Cl)c2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C20H22ClN5O/c1-3-17-25-18-14(19(22)27)8-5-9-15(18)20(26-17)24-16(11-23-2)12-6-4-7-13(21)10-12/h4-10,16,23H,3,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t16-/m1/s1
InChIKeyGZSKSABPMQXDBI-MRXNPFEDSA-N
XLogP3.32
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 56651606
2-methyl-4-[[2-(methylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 123566147
4-[[1-(5-fluoro-2-methoxyphenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide
CID 77397249
3-ethyl-4-[[1-(3-methoxyphenyl)-2-(methylamino)ethyl]amino]quinoline-8-carboxamide
CID 77408250
4-[[2-(methylamino)-1-phenylethyl]amino]quinoline-8-carboxamide
CID 77408085
4-[[(1R)-1-(3-chlorophenyl)butyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 158319188
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523
2-chloro-4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43736518
4-[[2-amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 46869252
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 46869381
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide (CID 56651607) is 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide is CCc1nc(N[C@H](CNC)c2cccc(Cl)c2)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide?
The InChIKey is GZSKSABPMQXDBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-3-17-25-18-14(19(22)27)8-5-9-15(18)20(26-17)24-16(11-23-2)12-6-4-7-13(21)10-12/h4-10,16,23H,3,11H2,1-2H3,(H2,22,27)(H,24,25,26)/t16-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide?
4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]-2-ethylquinazoline-8-carboxamide is sourced from PubChem (CID 56651607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).