1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea

C20H27N5O3 — CID 97273570

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea
SMILESC[C@H]1Oc2cc(NC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)ccc2N(C)C1=O
InChIInChI=1S/C20H27N5O3/c1-12-18(26)25(6)15-8-7-13(9-16(15)28-12)21-19(27)24(5)11-14-10-17(23-22-14)20(2,3)4/h7-10,12H,11H2,1-6H3,(H,21,27)(H,22,23)/t12-/m1/s1
InChIKeyDJXMRXVKLYBIKW-GFCCVEGCSA-N
MW385.47 g/mol
LogP3.11
Rot. Bonds3

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea (PubChem CID 97273570) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea
PubChem CID97273570
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea
SMILESC[C@H]1Oc2cc(NC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)ccc2N(C)C1=O
InChIInChI=1S/C20H27N5O3/c1-12-18(26)25(6)15-8-7-13(9-16(15)28-12)21-19(27)24(5)11-14-10-17(23-22-14)20(2,3)4/h7-10,12H,11H2,1-6H3,(H,21,27)(H,22,23)/t12-/m1/s1
InChIKeyDJXMRXVKLYBIKW-GFCCVEGCSA-N
XLogP3.11
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
CID 118772140
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea
CID 126426703
5-[[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]carbamoylamino]methyl]-N,N-dimethylfuran-2-carboxamide
CID 97453394
1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea
CID 126446156
1-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(5-methylthiophen-2-yl)ethyl]urea
CID 97455487
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524
2,4-dimethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-7-carboxamide
CID 110682955
2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 116995057
7-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 116994977
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea (CID 97273570) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea is C[C@H]1Oc2cc(NC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)ccc2N(C)C1=O.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea?
The InChIKey is DJXMRXVKLYBIKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-12-18(26)25(6)15-8-7-13(9-16(15)28-12)21-19(27)24(5)11-14-10-17(23-22-14)20(2,3)4/h7-10,12H,11H2,1-6H3,(H,21,27)(H,22,23)/t12-/m1/s1.
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea has a molecular weight of 385.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea is sourced from PubChem (CID 97273570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).