1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea

C12H19N3O2 — CID 115576607

IUPAC1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15-11(16)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H2,14,15,16)
InChIKeyLXUYBRZGLXHAAK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.69
Rot. Bonds3

About 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea

1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 115576607) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID115576607
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15-11(16)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H2,14,15,16)
InChIKeyLXUYBRZGLXHAAK-UHFFFAOYSA-N
XLogP1.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 51324930
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
1-(4-aminophenyl)-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 62991565
4-(ethylamino)-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 62991496
3-amino-2-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]propanamide
CID 106112443
N-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172882152
1-[(6-methoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)thian-4-yl]urea
CID 167776517
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 62992295
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 107566922
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 115576607) is 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=O)NC(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is LXUYBRZGLXHAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)15-11(16)14-8-9-5-6-10(17-4)13-7-9/h5-7H,8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea?
1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 237.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 115576607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).