2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine

C23H27N3OS — CID 135176783

IUPAC2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)CC4)cc23)c1
InChIInChI=1S/C23H27N3OS/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-28(27)12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-,18?,28?/m1/s1
InChIKeyBRWLHQJLBVDLAT-VHGGRUAHSA-N
MW393.56 g/mol
LogP5.05
Rot. Bonds4

About 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine

2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine (PubChem CID 135176783) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine
PubChem CID135176783
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)CC4)cc23)c1
InChIInChI=1S/C23H27N3OS/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-28(27)12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-,18?,28?/m1/s1
InChIKeyBRWLHQJLBVDLAT-VHGGRUAHSA-N
XLogP5.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine?
The IUPAC name of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine (CID 135176783) is 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine is Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)CC4)cc23)c1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine?
The InChIKey is BRWLHQJLBVDLAT-VHGGRUAHSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-28(27)12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-,18?,28?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine?
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine has a molecular weight of 393.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-oxothian-4-yl)quinazolin-4-amine is sourced from PubChem (CID 135176783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).