1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione

C19H24FN5O2 — CID 144935337

IUPAC1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione
SMILESC/N=C/c1ccc(F)cc1Cn1c(N[C@@H]2CCCNC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H24FN5O2/c1-21-10-13-5-6-15(20)8-14(13)12-25-17(9-18(26)24(2)19(25)27)23-16-4-3-7-22-11-16/h5-6,8-10,16,22-23H,3-4,7,11-12H2,1-2H3/b21-10+/t16-/m1/s1
InChIKeySTSKZGBTHCHZRG-PPAWOMOGSA-N
MW373.43 g/mol
LogP0.95
Rot. Bonds5

About 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione

1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione (PubChem CID 144935337) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione
PubChem CID144935337
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione
SMILESC/N=C/c1ccc(F)cc1Cn1c(N[C@@H]2CCCNC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H24FN5O2/c1-21-10-13-5-6-15(20)8-14(13)12-25-17(9-18(26)24(2)19(25)27)23-16-4-3-7-22-11-16/h5-6,8-10,16,22-23H,3-4,7,11-12H2,1-2H3/b21-10+/t16-/m1/s1
InChIKeySTSKZGBTHCHZRG-PPAWOMOGSA-N
XLogP0.95
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione (CID 144935337) is 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione is C/N=C/c1ccc(F)cc1Cn1c(N[C@@H]2CCCNC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione?
The InChIKey is STSKZGBTHCHZRG-PPAWOMOGSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-21-10-13-5-6-15(20)8-14(13)12-25-17(9-18(26)24(2)19(25)27)23-16-4-3-7-22-11-16/h5-6,8-10,16,22-23H,3-4,7,11-12H2,1-2H3/b21-10+/t16-/m1/s1.
What are the key properties of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione?
1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione has a molecular weight of 373.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 144935337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).