1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea

C15H18ClN5O3 — CID 134547881

IUPAC1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCOc1cccc(OCc2c(Cl)cccc2N(N)C(=O)N(C)N)n1
InChIInChI=1S/C15H18ClN5O3/c1-20(17)15(22)21(18)12-6-3-5-11(16)10(12)9-24-14-8-4-7-13(19-14)23-2/h3-8H,9,17-18H2,1-2H3
InChIKeyNIEFCWSUNRMMBB-UHFFFAOYSA-N
MW351.79 g/mol
LogP1.93
Rot. Bonds5

About 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea (PubChem CID 134547881) has the molecular formula C15H18ClN5O3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
PubChem CID134547881
Molecular FormulaC15H18ClN5O3
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCOc1cccc(OCc2c(Cl)cccc2N(N)C(=O)N(C)N)n1
InChIInChI=1S/C15H18ClN5O3/c1-20(17)15(22)21(18)12-6-3-5-11(16)10(12)9-24-14-8-4-7-13(19-14)23-2/h3-8H,9,17-18H2,1-2H3
InChIKeyNIEFCWSUNRMMBB-UHFFFAOYSA-N
XLogP1.93
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea (CID 134547881) is 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea is COc1cccc(OCc2c(Cl)cccc2N(N)C(=O)N(C)N)n1.
What is the InChIKey of 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The InChIKey is NIEFCWSUNRMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3/c1-20(17)15(22)21(18)12-6-3-5-11(16)10(12)9-24-14-8-4-7-13(19-14)23-2/h3-8H,9,17-18H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea has a molecular weight of 351.79 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea is sourced from PubChem (CID 134547881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).