1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea

C22H24FN5O2 — CID 144772910

IUPAC1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
SMILESCc1cc(-c2ncccc2F)c(C)cc1OCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C22H24FN5O2/c1-13-6-4-8-19(28(25)22(29)27-24)17(13)12-30-20-11-14(2)16(10-15(20)3)21-18(23)7-5-9-26-21/h4-11H,12,24-25H2,1-3H3,(H,27,29)
InChIKeyXZOYPJVIDSTMRC-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.66
Rot. Bonds5

About 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea (PubChem CID 144772910) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
PubChem CID144772910
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
SMILESCc1cc(-c2ncccc2F)c(C)cc1OCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C22H24FN5O2/c1-13-6-4-8-19(28(25)22(29)27-24)17(13)12-30-20-11-14(2)16(10-15(20)3)21-18(23)7-5-9-26-21/h4-11H,12,24-25H2,1-3H3,(H,27,29)
InChIKeyXZOYPJVIDSTMRC-UHFFFAOYSA-N
XLogP3.66
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
CID 144785152
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[3-bromo-2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]urea
CID 144784592
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599
1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
CID 144751215
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
CID 144784940
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea (CID 144772910) is 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea is Cc1cc(-c2ncccc2F)c(C)cc1OCc1c(C)cccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea?
The InChIKey is XZOYPJVIDSTMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13-6-4-8-19(28(25)22(29)27-24)17(13)12-30-20-11-14(2)16(10-15(20)3)21-18(23)7-5-9-26-21/h4-11H,12,24-25H2,1-3H3,(H,27,29).
What are the key properties of 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea has a molecular weight of 409.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea is sourced from PubChem (CID 144772910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).