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

C20H24N6O3 — CID 129109994

IUPAC1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccn[nH]2)cc1C
InChIInChI=1S/C20H24N6O3/c1-13-11-14(16-9-10-23-24-16)7-8-18(13)29-12-15-17(5-4-6-19(15)28-3)26(22)20(27)25(2)21/h4-11H,12,21-22H2,1-3H3,(H,23,24)
InChIKeyRXOCMUYQXHEWDC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.58
Rot. Bonds6

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

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea (PubChem CID 129109994) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
PubChem CID129109994
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccn[nH]2)cc1C
InChIInChI=1S/C20H24N6O3/c1-13-11-14(16-9-10-23-24-16)7-8-18(13)29-12-15-17(5-4-6-19(15)28-3)26(22)20(27)25(2)21/h4-11H,12,21-22H2,1-3H3,(H,23,24)
InChIKeyRXOCMUYQXHEWDC-UHFFFAOYSA-N
XLogP2.58
TPSA122.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea (CID 129109994) is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea is COc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccn[nH]2)cc1C.
What is the InChIKey of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea?
The InChIKey is RXOCMUYQXHEWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-11-14(16-9-10-23-24-16)7-8-18(13)29-12-15-17(5-4-6-19(15)28-3)26(22)20(27)25(2)21/h4-11H,12,21-22H2,1-3H3,(H,23,24).
What are the key properties of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea has a molecular weight of 396.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 129109994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).