1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea

C21H21N5O3 — CID 146633063

IUPAC1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-14-4-2-6-19(26(23)21(28)25-22)17(14)13-29-20-7-3-5-18(24-20)16-10-8-15(12-27)9-11-16/h2-12H,13,22-23H2,1H3,(H,25,28)
InChIKeyKXBJQFTZUFOCLF-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.71
Rot. Bonds6

About 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea (PubChem CID 146633063) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
PubChem CID146633063
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C21H21N5O3/c1-14-4-2-6-19(26(23)21(28)25-22)17(14)13-29-20-7-3-5-18(24-20)16-10-8-15(12-27)9-11-16/h2-12H,13,22-23H2,1H3,(H,25,28)
InChIKeyKXBJQFTZUFOCLF-UHFFFAOYSA-N
XLogP2.71
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea (CID 146633063) is 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea is Cc1cccc(N(N)C(=O)NN)c1COc1cccc(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
The InChIKey is KXBJQFTZUFOCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-4-2-6-19(26(23)21(28)25-22)17(14)13-29-20-7-3-5-18(24-20)16-10-8-15(12-27)9-11-16/h2-12H,13,22-23H2,1H3,(H,25,28).
What are the key properties of 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea has a molecular weight of 391.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea is sourced from PubChem (CID 146633063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).