1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea

C16H24N4O2 — CID 164639997

IUPAC1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea
SMILESCN(C)c1ccnc(CNC(=O)N[C@H]2CC23CCOCC3)c1
InChIInChI=1S/C16H24N4O2/c1-20(2)13-3-6-17-12(9-13)11-18-15(21)19-14-10-16(14)4-7-22-8-5-16/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyQAJIOKPHKXLEHI-AWEZNQCLSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds4

About 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea

1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea (PubChem CID 164639997) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea
PubChem CID164639997
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea
SMILESCN(C)c1ccnc(CNC(=O)N[C@H]2CC23CCOCC3)c1
InChIInChI=1S/C16H24N4O2/c1-20(2)13-3-6-17-12(9-13)11-18-15(21)19-14-10-16(14)4-7-22-8-5-16/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyQAJIOKPHKXLEHI-AWEZNQCLSA-N
XLogP1.52
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea (CID 164639997) is 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea is CN(C)c1ccnc(CNC(=O)N[C@H]2CC23CCOCC3)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea?
The InChIKey is QAJIOKPHKXLEHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-20(2)13-3-6-17-12(9-13)11-18-15(21)19-14-10-16(14)4-7-22-8-5-16/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea?
1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea has a molecular weight of 304.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-[(2S)-6-oxaspiro[2.5]octan-2-yl]urea is sourced from PubChem (CID 164639997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).