1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea

C16H26FN5O — CID 128987765

IUPAC1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C16H26FN5O/c1-11(2)12(3)20-16(23)21(4)9-14-7-13(17)8-22(14)15-5-6-18-10-19-15/h5-6,10-14H,7-9H2,1-4H3,(H,20,23)/t12?,13-,14-/m0/s1
InChIKeyCPGCHFKIUGMUDM-TTZKSVMKSA-N
MW323.42 g/mol
LogP2.08
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea

1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea (PubChem CID 128987765) has the molecular formula C16H26FN5O and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea
PubChem CID128987765
Molecular FormulaC16H26FN5O
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1
InChIInChI=1S/C16H26FN5O/c1-11(2)12(3)20-16(23)21(4)9-14-7-13(17)8-22(14)15-5-6-18-10-19-15/h5-6,10-14H,7-9H2,1-4H3,(H,20,23)/t12?,13-,14-/m0/s1
InChIKeyCPGCHFKIUGMUDM-TTZKSVMKSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea (CID 128987765) is 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)N(C)C[C@@H]1C[C@H](F)CN1c1ccncn1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea?
The InChIKey is CPGCHFKIUGMUDM-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H26FN5O/c1-11(2)12(3)20-16(23)21(4)9-14-7-13(17)8-22(14)15-5-6-18-10-19-15/h5-6,10-14H,7-9H2,1-4H3,(H,20,23)/t12?,13-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea?
1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea has a molecular weight of 323.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 128987765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).