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

C17H21N5O2 — CID 134548027

IUPAC1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1cccc(OCc2c(C3CC3)cccc2N(N)C(=O)NN)n1
InChIInChI=1S/C17H21N5O2/c1-11-4-2-7-16(20-11)24-10-14-13(12-8-9-12)5-3-6-15(14)22(19)17(23)21-18/h2-7,12H,8-10,18-19H2,1H3,(H,21,23)
InChIKeyMGERETIKMGHSLU-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.11
Rot. Bonds5

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

1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea (PubChem CID 134548027) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
PubChem CID134548027
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1cccc(OCc2c(C3CC3)cccc2N(N)C(=O)NN)n1
InChIInChI=1S/C17H21N5O2/c1-11-4-2-7-16(20-11)24-10-14-13(12-8-9-12)5-3-6-15(14)22(19)17(23)21-18/h2-7,12H,8-10,18-19H2,1H3,(H,21,23)
InChIKeyMGERETIKMGHSLU-UHFFFAOYSA-N
XLogP2.11
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.11
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-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1-[2-[(5-bromo-6-methyl-2-pyridinyl)oxymethyl]-3-cyclopropylphenyl]-1-methylhydrazine
CID 134548036
1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane
CID 144933964
1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547989
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1-[3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784206
1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784323

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea (CID 134548027) is 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea is Cc1cccc(OCc2c(C3CC3)cccc2N(N)C(=O)NN)n1.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea?
The InChIKey is MGERETIKMGHSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-4-2-7-16(20-11)24-10-14-13(12-8-9-12)5-3-6-15(14)22(19)17(23)21-18/h2-7,12H,8-10,18-19H2,1H3,(H,21,23).
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea?
1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea has a molecular weight of 327.39 g/mol, XLogP of 2.11, 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-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea is sourced from PubChem (CID 134548027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).