1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea

C21H21ClF2N4O3 — CID 71611487

IUPAC1-[(2S,4R)-7-chloro-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)Oc4cc(Cl)ccc43)cccc21
InChIInChI=1S/C21H21ClF2N4O3/c1-21(18(23)24)9-15(12-7-6-11(22)8-17(12)31-21)27-19(29)26-14-4-3-5-16-13(14)10-25-20(30)28(16)2/h3-8,15,18H,9-10H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,21+/m1/s1
InChIKeyDZXQXVMNKBRKOR-VFNWGFHPSA-N
MW450.87 g/mol
LogP4.67
Rot. Bonds3

About 1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea

1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea (PubChem CID 71611487) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[(2S,4R)-7-chloro-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)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea
PubChem CID71611487
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name1-[(2S,4R)-7-chloro-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)Oc4cc(Cl)ccc43)cccc21
InChIInChI=1S/C21H21ClF2N4O3/c1-21(18(23)24)9-15(12-7-6-11(22)8-17(12)31-21)27-19(29)26-14-4-3-5-16-13(14)10-25-20(30)28(16)2/h3-8,15,18H,9-10H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,21+/m1/s1
InChIKeyDZXQXVMNKBRKOR-VFNWGFHPSA-N
XLogP4.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-7-chloro-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)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea (CID 71611487) is 1-[(2S,4R)-7-chloro-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)-7-chloro-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)-7-chloro-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)Oc4cc(Cl)ccc43)cccc21.
What is the InChIKey of 1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
The InChIKey is DZXQXVMNKBRKOR-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-21(18(23)24)9-15(12-7-6-11(22)8-17(12)31-21)27-19(29)26-14-4-3-5-16-13(14)10-25-20(30)28(16)2/h3-8,15,18H,9-10H2,1-2H3,(H,25,30)(H2,26,27,29)/t15-,21+/m1/s1.
What are the key properties of 1-[(2S,4R)-7-chloro-2-(difluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)urea?
1-[(2S,4R)-7-chloro-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 450.87 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-7-chloro-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 71611487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).