1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea

C23H30N6O3 — CID 129109733

IUPAC1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2nn(C)c(C)c2C)cc1C
InChIInChI=1S/C23H30N6O3/c1-14-12-17(22-15(2)16(3)28(5)26-22)10-11-20(14)32-13-18-19(8-7-9-21(18)31-6)29(25)23(30)27(4)24/h7-12H,13,24-25H2,1-6H3
InChIKeyWLWZZKFCDVRSNJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.21
Rot. Bonds6

About 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea (PubChem CID 129109733) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
PubChem CID129109733
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2nn(C)c(C)c2C)cc1C
InChIInChI=1S/C23H30N6O3/c1-14-12-17(22-15(2)16(3)28(5)26-22)10-11-20(14)32-13-18-19(8-7-9-21(18)31-6)29(25)23(30)27(4)24/h7-12H,13,24-25H2,1-6H3
InChIKeyWLWZZKFCDVRSNJ-UHFFFAOYSA-N
XLogP3.21
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea (CID 129109733) is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea is COc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2nn(C)c(C)c2C)cc1C.
What is the InChIKey of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea?
The InChIKey is WLWZZKFCDVRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-14-12-17(22-15(2)16(3)28(5)26-22)10-11-20(14)32-13-18-19(8-7-9-21(18)31-6)29(25)23(30)27(4)24/h7-12H,13,24-25H2,1-6H3.
What are the key properties of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea has a molecular weight of 438.53 g/mol, XLogP of 3.21, 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-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 129109733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).