1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea

C21H21N7O3 — CID 10574097

IUPAC1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NC)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H21N7O3/c1-26-21(29)27-16-8-9-17(30-14-6-2-4-12(10-14)18(22)23)28-20(16)31-15-7-3-5-13(11-15)19(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H2,26,27,29)
InChIKeyAMVVAPIBSORRDI-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.99
Rot. Bonds7

About 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea

1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea (PubChem CID 10574097) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea
PubChem CID10574097
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NC)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C21H21N7O3/c1-26-21(29)27-16-8-9-17(30-14-6-2-4-12(10-14)18(22)23)28-20(16)31-15-7-3-5-13(11-15)19(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H2,26,27,29)
InChIKeyAMVVAPIBSORRDI-UHFFFAOYSA-N
XLogP2.99
TPSA172.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea?
The IUPAC name of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea (CID 10574097) is 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea is [H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NC)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea?
The InChIKey is AMVVAPIBSORRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-26-21(29)27-16-8-9-17(30-14-6-2-4-12(10-14)18(22)23)28-20(16)31-15-7-3-5-13(11-15)19(24)25/h2-11H,1H3,(H3,22,23)(H3,24,25)(H2,26,27,29).
What are the key properties of 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea?
1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea has a molecular weight of 419.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]-3-methylurea is sourced from PubChem (CID 10574097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).