1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea

C22H27BrN6O3 — CID 129109978

IUPAC1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
SMILESCOc1c(Br)c(-c2ccc(OCc3c(C)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C
InChIInChI=1S/C22H27BrN6O3/c1-13-7-6-8-17(29(25)22(30)27(3)24)16(13)12-32-18-10-9-15(11-14(18)2)20-19(23)21(31-5)28(4)26-20/h6-11H,12,24-25H2,1-5H3
InChIKeyRDWSMQLGEMLBAL-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.66
Rot. Bonds6

About 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea (PubChem CID 129109978) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
PubChem CID129109978
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC Name1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
SMILESCOc1c(Br)c(-c2ccc(OCc3c(C)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C
InChIInChI=1S/C22H27BrN6O3/c1-13-7-6-8-17(29(25)22(30)27(3)24)16(13)12-32-18-10-9-15(11-14(18)2)20-19(23)21(31-5)28(4)26-20/h6-11H,12,24-25H2,1-5H3
InChIKeyRDWSMQLGEMLBAL-UHFFFAOYSA-N
XLogP3.66
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109733
1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea
CID 129144590
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1-[2-[[4-(4-chloro-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylhydrazine
CID 129109961
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-(1-hydrazinylethenyl)hydrazine
CID 144820633
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
CID 144597778
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea (CID 129109978) is 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea is COc1c(Br)c(-c2ccc(OCc3c(C)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C.
What is the InChIKey of 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea?
The InChIKey is RDWSMQLGEMLBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3/c1-13-7-6-8-17(29(25)22(30)27(3)24)16(13)12-32-18-10-9-15(11-14(18)2)20-19(23)21(31-5)28(4)26-20/h6-11H,12,24-25H2,1-5H3.
What are the key properties of 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea has a molecular weight of 503.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 129109978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).