3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea

C15H22FN5O2 — CID 125246854

IUPAC3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1OC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C15H22FN5O2/c1-20(2)15(22)19-7-13-12-3-4-21(8-10(12)9-23-13)14-17-5-11(16)6-18-14/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,22)/t10-,12-,13+/m1/s1
InChIKeyYSUMUIVGDCXVTH-RTXFEEFZSA-N
MW323.37 g/mol
LogP0.73
Rot. Bonds3

About 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea

3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea (PubChem CID 125246854) has the molecular formula C15H22FN5O2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
PubChem CID125246854
Molecular FormulaC15H22FN5O2
Molecular Weight323.37 g/mol
Exact Mass323.18
IUPAC Name3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1OC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C15H22FN5O2/c1-20(2)15(22)19-7-13-12-3-4-21(8-10(12)9-23-13)14-17-5-11(16)6-18-14/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,22)/t10-,12-,13+/m1/s1
InChIKeyYSUMUIVGDCXVTH-RTXFEEFZSA-N
XLogP0.73
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea (CID 125246854) is 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1OC[C@H]2CN(c3ncc(F)cn3)CC[C@H]21.
What is the InChIKey of 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
The InChIKey is YSUMUIVGDCXVTH-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H22FN5O2/c1-20(2)15(22)19-7-13-12-3-4-21(8-10(12)9-23-13)14-17-5-11(16)6-18-14/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,19,22)/t10-,12-,13+/m1/s1.
What are the key properties of 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea?
3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea has a molecular weight of 323.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 125246854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).