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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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).