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

C22H25ClF2N6O3 — CID 129144409

IUPAC1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea
SMILESCc1nn(-c2ccc(OCc3c(OC(F)F)cccc3N(N)C(=O)N(C)N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C22H25ClF2N6O3/c1-12-13(2)28-31(14(12)3)15-8-9-20(17(23)10-15)33-11-16-18(30(27)22(32)29(4)26)6-5-7-19(16)34-21(24)25/h5-10,21H,11,26-27H2,1-4H3
InChIKeyMTWMDBICNVSZNB-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.24
Rot. Bonds7

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

1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea (PubChem CID 129144409) has the molecular formula C22H25ClF2N6O3 and a molecular weight of 494.93 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea
PubChem CID129144409
Molecular FormulaC22H25ClF2N6O3
Molecular Weight494.93 g/mol
Exact Mass494.16
IUPAC Name1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea
SMILESCc1nn(-c2ccc(OCc3c(OC(F)F)cccc3N(N)C(=O)N(C)N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C22H25ClF2N6O3/c1-12-13(2)28-31(14(12)3)15-8-9-20(17(23)10-15)33-11-16-18(30(27)22(32)29(4)26)6-5-7-19(16)34-21(24)25/h5-10,21H,11,26-27H2,1-4H3
InChIKeyMTWMDBICNVSZNB-UHFFFAOYSA-N
XLogP4.24
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.24
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-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
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-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
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-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
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-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
CID 129109978
1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547989
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea (CID 129144409) is 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea is Cc1nn(-c2ccc(OCc3c(OC(F)F)cccc3N(N)C(=O)N(C)N)c(Cl)c2)c(C)c1C.
What is the InChIKey of 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea?
The InChIKey is MTWMDBICNVSZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N6O3/c1-12-13(2)28-31(14(12)3)15-8-9-20(17(23)10-15)33-11-16-18(30(27)22(32)29(4)26)6-5-7-19(16)34-21(24)25/h5-10,21H,11,26-27H2,1-4H3.
What are the key properties of 1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea?
1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea has a molecular weight of 494.93 g/mol, XLogP of 4.24, 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-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea is sourced from PubChem (CID 129144409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).