3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C14H22FN5O — CID 72908687

IUPAC3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C14H22FN5O/c1-9(2)11-7-20(13-16-5-10(15)6-17-13)8-12(11)18-14(21)19(3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyULSZLQUBUGWTBE-NWDGAFQWSA-N
MW295.36 g/mol
LogP1.35
Rot. Bonds3

About 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72908687) has the molecular formula C14H22FN5O and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72908687
Molecular FormulaC14H22FN5O
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Name3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C14H22FN5O/c1-9(2)11-7-20(13-16-5-10(15)6-17-13)8-12(11)18-14(21)19(3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyULSZLQUBUGWTBE-NWDGAFQWSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72908687) is 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is ULSZLQUBUGWTBE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22FN5O/c1-9(2)11-7-20(13-16-5-10(15)6-17-13)8-12(11)18-14(21)19(3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 295.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72908687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).