3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea

C14H20FN5O2 — CID 125245838

IUPAC3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H20FN5O2/c1-19(2)14(21)18-3-9-8-22-12-7-20(6-11(9)12)13-16-4-10(15)5-17-13/h4-5,9,11-12H,3,6-8H2,1-2H3,(H,18,21)/t9-,11+,12+/m1/s1
InChIKeyOSIPWLUIAKUWHF-USWWRNFRSA-N
MW309.35 g/mol
LogP0.34
Rot. Bonds3

About 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea

3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea (PubChem CID 125245838) has the molecular formula C14H20FN5O2 and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
PubChem CID125245838
Molecular FormulaC14H20FN5O2
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Name3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C14H20FN5O2/c1-19(2)14(21)18-3-9-8-22-12-7-20(6-11(9)12)13-16-4-10(15)5-17-13/h4-5,9,11-12H,3,6-8H2,1-2H3,(H,18,21)/t9-,11+,12+/m1/s1
InChIKeyOSIPWLUIAKUWHF-USWWRNFRSA-N
XLogP0.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide
CID 97420627
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide
CID 97420648
2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 134689219
(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one
CID 149198763
methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 169024447
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371858
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371859
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371860
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371861
N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide
CID 97386639
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide
CID 97475581

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea (CID 125245838) is 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12.
What is the InChIKey of 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is OSIPWLUIAKUWHF-USWWRNFRSA-N. The full InChI is InChI=1S/C14H20FN5O2/c1-19(2)14(21)18-3-9-8-22-12-7-20(6-11(9)12)13-16-4-10(15)5-17-13/h4-5,9,11-12H,3,6-8H2,1-2H3,(H,18,21)/t9-,11+,12+/m1/s1.
What are the key properties of 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea?
3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 309.35 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 125245838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).