1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea

C20H27N5O3 — CID 72907878

IUPAC1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
SMILESCCc1c(C)nn(CCNC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)c1C
InChIInChI=1S/C20H27N5O3/c1-6-16-12(2)23-25(13(16)3)10-9-21-20(27)22-15-7-8-18-17(11-15)24(5)19(26)14(4)28-18/h7-8,11,14H,6,9-10H2,1-5H3,(H2,21,22,27)
InChIKeyQPXMKUQITCSTGW-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.63
Rot. Bonds5

About 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea

1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea (PubChem CID 72907878) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
PubChem CID72907878
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea
SMILESCCc1c(C)nn(CCNC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)c1C
InChIInChI=1S/C20H27N5O3/c1-6-16-12(2)23-25(13(16)3)10-9-21-20(27)22-15-7-8-18-17(11-15)24(5)19(26)14(4)28-18/h7-8,11,14H,6,9-10H2,1-5H3,(H2,21,22,27)
InChIKeyQPXMKUQITCSTGW-UHFFFAOYSA-N
XLogP2.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131891075
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126442455
1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 72901459
N-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 52904676
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
CID 97455487
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 131950599
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea (CID 72907878) is 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea is CCc1c(C)nn(CCNC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)c1C.
What is the InChIKey of 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea?
The InChIKey is QPXMKUQITCSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-6-16-12(2)23-25(13(16)3)10-9-21-20(27)22-15-7-8-18-17(11-15)24(5)19(26)14(4)28-18/h7-8,11,14H,6,9-10H2,1-5H3,(H2,21,22,27).
What are the key properties of 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea?
1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea has a molecular weight of 385.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 72907878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).