3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

C19H25N5O3 — CID 97456952

IUPAC3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)Nc1ccc2c(c1)O[C@@H](C)C(=O)N2C
InChIInChI=1S/C19H25N5O3/c1-5-9-24(12-17-20-8-10-22(17)3)19(26)21-14-6-7-15-16(11-14)27-13(2)18(25)23(15)4/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeySELFJWRPJKGFHB-ZDUSSCGKSA-N
MW371.44 g/mol
LogP2.61
Rot. Bonds5

About 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea

3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (PubChem CID 97456952) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.

Molecular Properties

Compound Name3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
PubChem CID97456952
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
SMILESCCCN(Cc1nccn1C)C(=O)Nc1ccc2c(c1)O[C@@H](C)C(=O)N2C
InChIInChI=1S/C19H25N5O3/c1-5-9-24(12-17-20-8-10-22(17)3)19(26)21-14-6-7-15-16(11-14)27-13(2)18(25)23(15)4/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeySELFJWRPJKGFHB-ZDUSSCGKSA-N
XLogP2.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The IUPAC name of 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea (CID 97456952) is 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea.
What is the SMILES notation for 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The canonical SMILES for 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is CCCN(Cc1nccn1C)C(=O)Nc1ccc2c(c1)O[C@@H](C)C(=O)N2C.
What is the InChIKey of 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
The InChIKey is SELFJWRPJKGFHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-5-9-24(12-17-20-8-10-22(17)3)19(26)21-14-6-7-15-16(11-14)27-13(2)18(25)23(15)4/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,21,26)/t13-/m0/s1.
What are the key properties of 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea?
3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea has a molecular weight of 371.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea is sourced from PubChem (CID 97456952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).