2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one

C18H17N3O2 — CID 136581117

IUPAC2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one
SMILESCc1cccc2c1OCC[C@@H]2Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O2/c1-11-5-4-7-12-15(9-10-23-16(11)12)20-18-19-14-8-3-2-6-13(14)17(22)21-18/h2-8,15H,9-10H2,1H3,(H2,19,20,21,22)/t15-/m0/s1
InChIKeyFKGZCZBKOXFWBZ-HNNXBMFYSA-N
MW307.35 g/mol
LogP3.17
Rot. Bonds2

About 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one

2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one (PubChem CID 136581117) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one
PubChem CID136581117
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one
SMILESCc1cccc2c1OCC[C@@H]2Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O2/c1-11-5-4-7-12-15(9-10-23-16(11)12)20-18-19-14-8-3-2-6-13(14)17(22)21-18/h2-8,15H,9-10H2,1H3,(H2,19,20,21,22)/t15-/m0/s1
InChIKeyFKGZCZBKOXFWBZ-HNNXBMFYSA-N
XLogP3.17
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one (CID 136581117) is 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one is Cc1cccc2c1OCC[C@@H]2Nc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one?
The InChIKey is FKGZCZBKOXFWBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-5-4-7-12-15(9-10-23-16(11)12)20-18-19-14-8-3-2-6-13(14)17(22)21-18/h2-8,15H,9-10H2,1H3,(H2,19,20,21,22)/t15-/m0/s1.
What are the key properties of 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one?
2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one has a molecular weight of 307.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136581117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).