1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea

C21H23N5O2 — CID 146632114

IUPAC1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1cncc(-c2ccccc2)c1
InChIInChI=1S/C21H23N5O2/c1-15-7-6-10-20(26(23)21(27)25(2)22)19(15)14-28-18-11-17(12-24-13-18)16-8-4-3-5-9-16/h3-13H,14,22-23H2,1-2H3
InChIKeyMICAEFCRKMHADQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.24
Rot. Bonds5

About 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea

1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea (PubChem CID 146632114) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
PubChem CID146632114
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1cncc(-c2ccccc2)c1
InChIInChI=1S/C21H23N5O2/c1-15-7-6-10-20(26(23)21(27)25(2)22)19(15)14-28-18-11-17(12-24-13-18)16-8-4-3-5-9-16/h3-13H,14,22-23H2,1-2H3
InChIKeyMICAEFCRKMHADQ-UHFFFAOYSA-N
XLogP3.24
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea (CID 146632114) is 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea is Cc1cccc(N(N)C(=O)N(C)N)c1COc1cncc(-c2ccccc2)c1.
What is the InChIKey of 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea?
The InChIKey is MICAEFCRKMHADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-7-6-10-20(26(23)21(27)25(2)22)19(15)14-28-18-11-17(12-24-13-18)16-8-4-3-5-9-16/h3-13H,14,22-23H2,1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea?
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea is sourced from PubChem (CID 146632114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).