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

C19H24FN5O2 — CID 123791376

IUPAC1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione
SMILESC/N=C/c1ccc(F)cc1Cn1c(NC2CCCNC2)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+
InChIKeySTSKZGBTHCHZRG-UFFVCSGVSA-N
MW373.43 g/mol
LogP0.95
Rot. Bonds5

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

1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione (PubChem CID 123791376) 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-(piperidin-3-ylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione
PubChem CID123791376
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione
SMILESC/N=C/c1ccc(F)cc1Cn1c(NC2CCCNC2)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+
InChIKeySTSKZGBTHCHZRG-UFFVCSGVSA-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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Related Compounds

Alogliptin
CID 11450633
Trelagliptin
CID 15983988
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1419521
(5E)-3-(4-fluorobenzyl)-6-hydroxy-5-{[(4-methylpiperazin-1-yl)amino]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 135485079
2-((6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)benzonitrile
CID 11163584
Unii-625uxd6cji
CID 11278798
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 11440163
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11772582
6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione
CID 71731241
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 141514764
2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile hydrochloride
CID 44590827
(5E)-3-benzyl-6-hydroxy-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1574732

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione (CID 123791376) is 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione is C/N=C/c1ccc(F)cc1Cn1c(NC2CCCNC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione?
The InChIKey is STSKZGBTHCHZRG-UFFVCSGVSA-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+.
What are the key properties of 1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione?
1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)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-(piperidin-3-ylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 123791376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).