1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea

C18H21N7O2 — CID 144739209

IUPAC1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H21N7O2/c1-12-5-3-7-16(25(20)18(26)23-19)14(12)11-27-17-8-4-6-15(22-17)13-9-21-24(2)10-13/h3-10H,11,19-20H2,1-2H3,(H,23,26)
InChIKeyJJMFHKKBDXBCCM-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.63
Rot. Bonds5

About 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea

1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea (PubChem CID 144739209) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
PubChem CID144739209
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H21N7O2/c1-12-5-3-7-16(25(20)18(26)23-19)14(12)11-27-17-8-4-6-15(22-17)13-9-21-24(2)10-13/h3-10H,11,19-20H2,1-2H3,(H,23,26)
InChIKeyJJMFHKKBDXBCCM-UHFFFAOYSA-N
XLogP1.63
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
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-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
CID 134548027
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
CID 144784940
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-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1,3-diamino-1-(2-iodo-3-methylphenyl)urea
CID 155217850
1-methyl-1-[3-methyl-2-[[6-(2,3,4-trimethoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]hydrazine
CID 146633077
2-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxymethyl]-N,3-dimethylaniline
CID 144738989
1-amino-3-[2-[(6-chloro-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144783811
1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
CID 155217756

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea (CID 144739209) is 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea is Cc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2cnn(C)c2)n1.
What is the InChIKey of 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea?
The InChIKey is JJMFHKKBDXBCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12-5-3-7-16(25(20)18(26)23-19)14(12)11-27-17-8-4-6-15(22-17)13-9-21-24(2)10-13/h3-10H,11,19-20H2,1-2H3,(H,23,26).
What are the key properties of 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea?
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea has a molecular weight of 367.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea is sourced from PubChem (CID 144739209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).