2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide

C11H16N4O2 — CID 107551116

IUPAC2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCC2CCOCC2)n1
InChIInChI=1S/C11H16N4O2/c12-10(13)9-1-4-14-11(15-9)17-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H3,12,13)
InChIKeyNCSZQLUYYBMWQQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.57
Rot. Bonds4

About 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide

2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide (PubChem CID 107551116) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide
PubChem CID107551116
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(OCC2CCOCC2)n1
InChIInChI=1S/C11H16N4O2/c12-10(13)9-1-4-14-11(15-9)17-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H3,12,13)
InChIKeyNCSZQLUYYBMWQQ-UHFFFAOYSA-N
XLogP0.57
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-4-methylpyrimidin-2-amine
CID 72883890
N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 62350669
N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 103768462
N-[4-(aminomethyl)oxan-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 106298389
2-(2,2,2-Trifluoroethoxy)pyrimidine-4-carboximidamide
CID 107550865
2-(2,2,3,3-Tetrafluoropropoxy)pyrimidine-4-carboximidamide
CID 107550985
2-(2,2-Difluoroethoxy)pyrimidine-4-carboximidamide
CID 107551209
2-(4,4,4-Trifluorobutoxy)pyrimidine-4-carboximidamide
CID 107551212
2-(3,3,3-Trifluoropropoxy)pyrimidine-4-carboximidamide
CID 107551218
1,2-Dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 109717898
1,2-Dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 109717899
1-Ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 112071047

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide?
The IUPAC name of 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide (CID 107551116) is 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide?
The canonical SMILES for 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(OCC2CCOCC2)n1.
What is the InChIKey of 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide?
The InChIKey is NCSZQLUYYBMWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-10(13)9-1-4-14-11(15-9)17-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H3,12,13).
What are the key properties of 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide?
2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide has a molecular weight of 236.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethoxy)pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).