1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea

C21H21F3N4O3 — CID 71611615

IUPAC1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
SMILESCN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cccc21
InChIInChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-15(12-6-3-4-9-17(12)31-20)27-18(29)26-14-7-5-8-16-13(14)11-25-19(30)28(16)2/h3-9,15H,10-11H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,20-/m1/s1
InChIKeyAJZCZMNZIRAUDA-FOIQADDNSA-N
MW434.42 g/mol
LogP4.31
Rot. Bonds2

About 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea

1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea (PubChem CID 71611615) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
PubChem CID71611615
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
SMILESCN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cccc21
InChIInChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-15(12-6-3-4-9-17(12)31-20)27-18(29)26-14-7-5-8-16-13(14)11-25-19(30)28(16)2/h3-9,15H,10-11H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,20-/m1/s1
InChIKeyAJZCZMNZIRAUDA-FOIQADDNSA-N
XLogP4.31
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea (CID 71611615) is 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The canonical SMILES for 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea is CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The InChIKey is AJZCZMNZIRAUDA-FOIQADDNSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-15(12-6-3-4-9-17(12)31-20)27-18(29)26-14-7-5-8-16-13(14)11-25-19(30)28(16)2/h3-9,15H,10-11H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,20-/m1/s1.
What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea has a molecular weight of 434.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea is sourced from PubChem (CID 71611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).