5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one

C25H27N5O — CID 158999904

IUPAC5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(=O)n(C)c4)cc23)c1
InChIInChI=1S/C25H27N5O/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-21(18-6-7-24(31)30(5)13-18)15(2)10-23(22)28-17(4)29-25/h6-13,16H,26H2,1-5H3,(H,27,28,29)/t16-/m1/s1
InChIKeyJRFDMDYNEWQPCO-MRXNPFEDSA-N
MW413.53 g/mol
LogP4.68
Rot. Bonds4

About 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 158999904) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID158999904
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(=O)n(C)c4)cc23)c1
InChIInChI=1S/C25H27N5O/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-21(18-6-7-24(31)30(5)13-18)15(2)10-23(22)28-17(4)29-25/h6-13,16H,26H2,1-5H3,(H,27,28,29)/t16-/m1/s1
InChIKeyJRFDMDYNEWQPCO-MRXNPFEDSA-N
XLogP4.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one
CID 164544935
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylquinazolin-4-amine
CID 160782091
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
CID 158439521
4-N-[1-(3,5-diaminophenyl)ethyl]-6-N,2-dimethylquinazoline-4,6-diamine
CID 167137432
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
CID 174280243
2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 158965591
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 174280259
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxy-2,6,8-trimethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537241
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-amine
CID 156537225

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one (CID 158999904) is 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one is Cc1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4ccc(=O)n(C)c4)cc23)c1.
What is the InChIKey of 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is JRFDMDYNEWQPCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-21(18-6-7-24(31)30(5)13-18)15(2)10-23(22)28-17(4)29-25/h6-13,16H,26H2,1-5H3,(H,27,28,29)/t16-/m1/s1.
What are the key properties of 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 413.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 158999904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).