2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one

C21H17F3N4O2 — CID 69452084

IUPAC2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cccc(-c2ccccc2C2CC(=O)c3c(nc(N)nc3C(F)(F)F)C2)n1
InChIInChI=1S/C21H17F3N4O2/c1-30-17-8-4-7-14(26-17)13-6-3-2-5-12(13)11-9-15-18(16(29)10-11)19(21(22,23)24)28-20(25)27-15/h2-8,11H,9-10H2,1H3,(H2,25,27,28)
InChIKeyFBOGMLHHXYIJLE-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.06
Rot. Bonds3

About 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 69452084) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID69452084
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1cccc(-c2ccccc2C2CC(=O)c3c(nc(N)nc3C(F)(F)F)C2)n1
InChIInChI=1S/C21H17F3N4O2/c1-30-17-8-4-7-14(26-17)13-6-3-2-5-12(13)11-9-15-18(16(29)10-11)19(21(22,23)24)28-20(25)27-15/h2-8,11H,9-10H2,1H3,(H2,25,27,28)
InChIKeyFBOGMLHHXYIJLE-UHFFFAOYSA-N
XLogP4.06
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one (CID 69452084) is 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one is COc1cccc(-c2ccccc2C2CC(=O)c3c(nc(N)nc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is FBOGMLHHXYIJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-30-17-8-4-7-14(26-17)13-6-3-2-5-12(13)11-9-15-18(16(29)10-11)19(21(22,23)24)28-20(25)27-15/h2-8,11H,9-10H2,1H3,(H2,25,27,28).
What are the key properties of 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one?
2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 414.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(6-methoxy-2-pyridinyl)phenyl]-4-(trifluoromethyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 69452084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).