6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione

C17H19ClF2N4O2 — CID 11176598

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(F)ccc(F)c2Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O2/c1-22-15(25)7-14(23-6-2-3-10(21)8-23)24(17(22)26)9-11-12(19)4-5-13(20)16(11)18/h4-5,7,10H,2-3,6,8-9,21H2,1H3/t10-/m1/s1
InChIKeyYMNHVOIQCOFMQC-SNVBAGLBSA-N
MW384.81 g/mol
LogP1.45
Rot. Bonds3

About 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 11176598) has the molecular formula C17H19ClF2N4O2 and a molecular weight of 384.81 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
PubChem CID11176598
Molecular FormulaC17H19ClF2N4O2
Molecular Weight384.81 g/mol
Exact Mass384.12
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(F)ccc(F)c2Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O2/c1-22-15(25)7-14(23-6-2-3-10(21)8-23)24(17(22)26)9-11-12(19)4-5-13(20)16(11)18/h4-5,7,10H,2-3,6,8-9,21H2,1H3/t10-/m1/s1
InChIKeyYMNHVOIQCOFMQC-SNVBAGLBSA-N
XLogP1.45
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (CID 11176598) is 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(F)ccc(F)c2Cl)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is YMNHVOIQCOFMQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2/c1-22-15(25)7-14(23-6-2-3-10(21)8-23)24(17(22)26)9-11-12(19)4-5-13(20)16(11)18/h4-5,7,10H,2-3,6,8-9,21H2,1H3/t10-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 384.81 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11176598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).