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

C23H27N3O2S — CID 153283522

IUPAC6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)(=O)CC4)cc23)c1
InChIInChI=1S/C23H27N3O2S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(7-8-22(21)25-17(3)26-23)18-9-11-29(27,28)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-/m1/s1
InChIKeyFIUZHAOPOIOFJQ-MRXNPFEDSA-N
MW409.56 g/mol
LogP4.71
Rot. Bonds4

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

6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine (PubChem CID 153283522) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
PubChem CID153283522
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)(=O)CC4)cc23)c1
InChIInChI=1S/C23H27N3O2S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(7-8-22(21)25-17(3)26-23)18-9-11-29(27,28)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-/m1/s1
InChIKeyFIUZHAOPOIOFJQ-MRXNPFEDSA-N
XLogP4.71
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
N,N-Dimethyl-C-[4-(4-phenylamino-quinazolin-2-ylamino)-phenyl]-methanesulfonamide
CID 44271542
N*2*-(4-Ethanesulfonylmethyl-phenyl)-N*4*-phenyl-quinazoline-2,4-diamine
CID 44271559
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
N-[2-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinolin-4-yl]propane-1,3-diamine
CID 71255859
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
(1-Phenyl-ethyl)-(2-phenyl-quinazolin-4-yl)-amine
CID 1564645

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine (CID 153283522) is 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine is Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)(=O)CC4)cc23)c1.
What is the InChIKey of 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The InChIKey is FIUZHAOPOIOFJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(7-8-22(21)25-17(3)26-23)18-9-11-29(27,28)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,24,25,26)/t16-/m1/s1.
What are the key properties of 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine has a molecular weight of 409.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 153283522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).