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

C21H22F2N4O3 — CID 71611614

IUPAC1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea
SMILESCN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)F)Oc4ccccc43)cccc21
InChIInChI=1S/C21H22F2N4O3/c1-21(18(22)23)10-15(12-6-3-4-9-17(12)30-21)26-19(28)25-14-7-5-8-16-13(14)11-24-20(29)27(16)2/h3-9,15,18H,10-11H2,1-2H3,(H,24,29)(H2,25,26,28)/t15-,21+/m1/s1
InChIKeyFNBJUBSOLHLDBT-VFNWGFHPSA-N
MW416.43 g/mol
LogP4.02
Rot. Bonds3

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

1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea (PubChem CID 71611614) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea
PubChem CID71611614
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea
SMILESCN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)F)Oc4ccccc43)cccc21
InChIInChI=1S/C21H22F2N4O3/c1-21(18(22)23)10-15(12-6-3-4-9-17(12)30-21)26-19(28)25-14-7-5-8-16-13(14)11-24-20(29)27(16)2/h3-9,15,18H,10-11H2,1-2H3,(H,24,29)(H2,25,26,28)/t15-,21+/m1/s1
InChIKeyFNBJUBSOLHLDBT-VFNWGFHPSA-N
XLogP4.02
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
The IUPAC name of 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea (CID 71611614) is 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea.
What is the SMILES notation for 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
The canonical SMILES for 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea is CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)F)Oc4ccccc43)cccc21.
What is the InChIKey of 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
The InChIKey is FNBJUBSOLHLDBT-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-21(18(22)23)10-15(12-6-3-4-9-17(12)30-21)26-19(28)25-14-7-5-8-16-13(14)11-24-20(29)27(16)2/h3-9,15,18H,10-11H2,1-2H3,(H,24,29)(H2,25,26,28)/t15-,21+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea has a molecular weight of 416.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea is sourced from PubChem (CID 71611614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).