1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea

C21H21F3N4O3 — CID 71611619

IUPAC1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
SMILESCN1Cc2ccc(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cc2NC1=O
InChIInChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-16(14-5-3-4-6-17(14)31-20)26-18(29)25-13-8-7-12-11-28(2)19(30)27-15(12)9-13/h3-9,16H,10-11H2,1-2H3,(H,27,30)(H2,25,26,29)/t16-,20-/m1/s1
InChIKeyOFCQSAHGUNDUTK-OXQOHEQNSA-N
MW434.42 g/mol
LogP4.63
Rot. Bonds2

About 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea

1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea (PubChem CID 71611619) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
PubChem CID71611619
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
SMILESCN1Cc2ccc(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cc2NC1=O
InChIInChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-16(14-5-3-4-6-17(14)31-20)26-18(29)25-13-8-7-12-11-28(2)19(30)27-15(12)9-13/h3-9,16H,10-11H2,1-2H3,(H,27,30)(H2,25,26,29)/t16-,20-/m1/s1
InChIKeyOFCQSAHGUNDUTK-OXQOHEQNSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea with MolForge

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Related Compounds

4-Phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)urea
CID 71611907
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 71611910
Afacifenacin
CID 42647276
8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 46894128
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
N-(4-(trifluoromethyl)phenyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide
CID 72205120
6-fluoro-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 72205121
8-fluoro-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 72205303
1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610544
1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610545
1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610546

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The IUPAC name of 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea (CID 71611619) is 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The canonical SMILES for 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea is CN1Cc2ccc(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cc2NC1=O.
What is the InChIKey of 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
The InChIKey is OFCQSAHGUNDUTK-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-16(14-5-3-4-6-17(14)31-20)26-18(29)25-13-8-7-12-11-28(2)19(30)27-15(12)9-13/h3-9,16H,10-11H2,1-2H3,(H,27,30)(H2,25,26,29)/t16-,20-/m1/s1.
What are the key properties of 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea?
1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-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 4.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea is sourced from PubChem (CID 71611619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).