5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one

C19H17F3N4O2 — CID 170271273

IUPAC5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESC=CCNc1nc(=O)n(-c2cccnc2C)c2cc(C(F)(F)F)cc(OC)c12
InChIInChI=1S/C19H17F3N4O2/c1-4-7-24-17-16-14(9-12(19(20,21)22)10-15(16)28-3)26(18(27)25-17)13-6-5-8-23-11(13)2/h4-6,8-10H,1,7H2,2-3H3,(H,24,25,27)
InChIKeyUAZHPNRQCAHIDP-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.71
Rot. Bonds5

About 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one

5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 170271273) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID170271273
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESC=CCNc1nc(=O)n(-c2cccnc2C)c2cc(C(F)(F)F)cc(OC)c12
InChIInChI=1S/C19H17F3N4O2/c1-4-7-24-17-16-14(9-12(19(20,21)22)10-15(16)28-3)26(18(27)25-17)13-6-5-8-23-11(13)2/h4-6,8-10H,1,7H2,2-3H3,(H,24,25,27)
InChIKeyUAZHPNRQCAHIDP-UHFFFAOYSA-N
XLogP3.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one (CID 170271273) is 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one is C=CCNc1nc(=O)n(-c2cccnc2C)c2cc(C(F)(F)F)cc(OC)c12.
What is the InChIKey of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is UAZHPNRQCAHIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-4-7-24-17-16-14(9-12(19(20,21)22)10-15(16)28-3)26(18(27)25-17)13-6-5-8-23-11(13)2/h4-6,8-10H,1,7H2,2-3H3,(H,24,25,27).
What are the key properties of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one?
5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 390.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-enylamino)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 170271273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).