1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

C15H22N4O — CID 98778828

IUPAC1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESCc1cccc(CN2C[C@@H]3C(NC(=O)N(C)C)[C@@H]3C2)n1
InChIInChI=1S/C15H22N4O/c1-10-5-4-6-11(16-10)7-19-8-12-13(9-19)14(12)17-15(20)18(2)3/h4-6,12-14H,7-9H2,1-3H3,(H,17,20)/t12-,13+,14?
InChIKeyOIXPDWCZPFCLLC-PBWFPOADSA-N
MW274.37 g/mol
LogP1.09
Rot. Bonds3

About 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 98778828) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID98778828
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESCc1cccc(CN2C[C@@H]3C(NC(=O)N(C)C)[C@@H]3C2)n1
InChIInChI=1S/C15H22N4O/c1-10-5-4-6-11(16-10)7-19-8-12-13(9-19)14(12)17-15(20)18(2)3/h4-6,12-14H,7-9H2,1-3H3,(H,17,20)/t12-,13+,14?
InChIKeyOIXPDWCZPFCLLC-PBWFPOADSA-N
XLogP1.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (CID 98778828) is 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is Cc1cccc(CN2C[C@@H]3C(NC(=O)N(C)C)[C@@H]3C2)n1.
What is the InChIKey of 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is OIXPDWCZPFCLLC-PBWFPOADSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10-5-4-6-11(16-10)7-19-8-12-13(9-19)14(12)17-15(20)18(2)3/h4-6,12-14H,7-9H2,1-3H3,(H,17,20)/t12-,13+,14?.
What are the key properties of 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 274.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 98778828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).