6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine

C24H27N3O2 — CID 165022977

IUPAC6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
SMILESCc1nc(N[C@H]2CCC[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C24H27N3O2/c1-15-5-3-6-18(13-15)26-24-25-16(2)20-14-17(9-10-21(20)27-24)19-7-4-8-22-23(19)29-12-11-28-22/h4,7-10,14-15,18H,3,5-6,11-13H2,1-2H3,(H,25,26,27)/t15-,18+/m1/s1
InChIKeyRQTIXXUTSPACNJ-QAPCUYQASA-N
MW389.50 g/mol
LogP5.37
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine

6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine (PubChem CID 165022977) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
PubChem CID165022977
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
SMILESCc1nc(N[C@H]2CCC[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C24H27N3O2/c1-15-5-3-6-18(13-15)26-24-25-16(2)20-14-17(9-10-21(20)27-24)19-7-4-8-22-23(19)29-12-11-28-22/h4,7-10,14-15,18H,3,5-6,11-13H2,1-2H3,(H,25,26,27)/t15-,18+/m1/s1
InChIKeyRQTIXXUTSPACNJ-QAPCUYQASA-N
XLogP5.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164821027
(4-chlorophenyl)-[(2R,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164820994
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164820945
cis-(1S,3R)-3-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclopentane-1,3-diamine
CID 164734319
1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 164734454
(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734346
[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734359
(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164734444
4,6-dimethyl-N-(3-methylcyclohexyl)pyrimidin-2-amine
CID 43428255
N-cyclohexyl-4-methylquinazolin-2-amine
CID 118714792
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine
CID 164820951

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine (CID 165022977) is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine is Cc1nc(N[C@H]2CCC[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine?
The InChIKey is RQTIXXUTSPACNJ-QAPCUYQASA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15-5-3-6-18(13-15)26-24-25-16(2)20-14-17(9-10-21(20)27-24)19-7-4-8-22-23(19)29-12-11-28-22/h4,7-10,14-15,18H,3,5-6,11-13H2,1-2H3,(H,25,26,27)/t15-,18+/m1/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine?
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine has a molecular weight of 389.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine is sourced from PubChem (CID 165022977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).