5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol

C12H20FN5O — CID 80856272

IUPAC5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1ncc(F)c(N2CC(O)CC2CN(C)C)n1
InChIInChI=1S/C12H20FN5O/c1-14-12-15-5-10(13)11(16-12)18-7-9(19)4-8(18)6-17(2)3/h5,8-9,19H,4,6-7H2,1-3H3,(H,14,15,16)
InChIKeyNTWZWCJQMBCIMW-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.16
Rot. Bonds4

About 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 80856272) has the molecular formula C12H20FN5O and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID80856272
Molecular FormulaC12H20FN5O
Molecular Weight269.32 g/mol
Exact Mass269.17
IUPAC Name5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1ncc(F)c(N2CC(O)CC2CN(C)C)n1
InChIInChI=1S/C12H20FN5O/c1-14-12-15-5-10(13)11(16-12)18-7-9(19)4-8(18)6-17(2)3/h5,8-9,19H,4,6-7H2,1-3H3,(H,14,15,16)
InChIKeyNTWZWCJQMBCIMW-UHFFFAOYSA-N
XLogP0.16
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol (CID 80856272) is 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol is CNc1ncc(F)c(N2CC(O)CC2CN(C)C)n1.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is NTWZWCJQMBCIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN5O/c1-14-12-15-5-10(13)11(16-12)18-7-9(19)4-8(18)6-17(2)3/h5,8-9,19H,4,6-7H2,1-3H3,(H,14,15,16).
What are the key properties of 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 269.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 80856272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).