1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea

C25H32N6O2S — CID 129144590

IUPAC1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea
SMILESCSc1c(C)c(-c2ccc(OCc3c(C4CC4)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C
InChIInChI=1S/C25H32N6O2S/c1-15-13-18(23-16(2)24(34-5)30(4)28-23)11-12-22(15)33-14-20-19(17-9-10-17)7-6-8-21(20)31(27)25(32)29(3)26/h6-8,11-13,17H,9-10,14,26-27H2,1-5H3
InChIKeyXVPIOUJPGOMEQM-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.49
Rot. Bonds7

About 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea

1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea (PubChem CID 129144590) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea
PubChem CID129144590
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea
SMILESCSc1c(C)c(-c2ccc(OCc3c(C4CC4)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C
InChIInChI=1S/C25H32N6O2S/c1-15-13-18(23-16(2)24(34-5)30(4)28-23)11-12-22(15)33-14-20-19(17-9-10-17)7-6-8-21(20)31(27)25(32)29(3)26/h6-8,11-13,17H,9-10,14,26-27H2,1-5H3
InChIKeyXVPIOUJPGOMEQM-UHFFFAOYSA-N
XLogP4.49
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.49
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-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea (CID 129144590) is 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea is CSc1c(C)c(-c2ccc(OCc3c(C4CC4)cccc3N(N)C(=O)N(C)N)c(C)c2)nn1C.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea?
The InChIKey is XVPIOUJPGOMEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-15-13-18(23-16(2)24(34-5)30(4)28-23)11-12-22(15)33-14-20-19(17-9-10-17)7-6-8-21(20)31(27)25(32)29(3)26/h6-8,11-13,17H,9-10,14,26-27H2,1-5H3.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea has a molecular weight of 480.64 g/mol, XLogP of 4.49, 7 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-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 129144590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).