1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

C16H22N4O — CID 100642764

IUPAC1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)n1
InChIInChI=1S/C16H22N4O/c1-20(2)12-5-3-4-11(17-12)18-16(21)19-15-13-9-6-7-10(8-9)14(13)15/h3-5,9-10,13-15H,6-8H2,1-2H3,(H2,17,18,19,21)/t9-,10-,13+,14+/m0/s1
InChIKeyPPOLMUVELKHKTG-DUBDDPSESA-N
MW286.38 g/mol
LogP2.31
Rot. Bonds3

About 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (PubChem CID 100642764) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.

Molecular Properties

Compound Name1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
PubChem CID100642764
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)n1
InChIInChI=1S/C16H22N4O/c1-20(2)12-5-3-4-11(17-12)18-16(21)19-15-13-9-6-7-10(8-9)14(13)15/h3-5,9-10,13-15H,6-8H2,1-2H3,(H2,17,18,19,21)/t9-,10-,13+,14+/m0/s1
InChIKeyPPOLMUVELKHKTG-DUBDDPSESA-N
XLogP2.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The IUPAC name of 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (CID 100642764) is 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.
What is the SMILES notation for 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The canonical SMILES for 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is CN(C)c1cccc(NC(=O)NC2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)n1.
What is the InChIKey of 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The InChIKey is PPOLMUVELKHKTG-DUBDDPSESA-N. The full InChI is InChI=1S/C16H22N4O/c1-20(2)12-5-3-4-11(17-12)18-16(21)19-15-13-9-6-7-10(8-9)14(13)15/h3-5,9-10,13-15H,6-8H2,1-2H3,(H2,17,18,19,21)/t9-,10-,13+,14+/m0/s1.
What are the key properties of 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea has a molecular weight of 286.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-2-pyridinyl]-3-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is sourced from PubChem (CID 100642764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).