1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione

C21H26BrF2N3O2 — CID 90683051

IUPAC1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCCN(C(CC(C)C)c3ccc(Br)c(F)c3F)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26BrF2N3O2/c1-12(2)9-17(15-6-7-16(22)19(24)18(15)23)26-8-4-5-14(11-26)27-10-13(3)20(28)25-21(27)29/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3,(H,25,28,29)/t14-,17?/m0/s1
InChIKeyBDDVOXOMZAQSQH-MBIQTGHCSA-N
MW470.36 g/mol
LogP4.31
Rot. Bonds5

About 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 90683051) has the molecular formula C21H26BrF2N3O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID90683051
Molecular FormulaC21H26BrF2N3O2
Molecular Weight470.36 g/mol
Exact Mass469.12
IUPAC Name1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCCN(C(CC(C)C)c3ccc(Br)c(F)c3F)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26BrF2N3O2/c1-12(2)9-17(15-6-7-16(22)19(24)18(15)23)26-8-4-5-14(11-26)27-10-13(3)20(28)25-21(27)29/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3,(H,25,28,29)/t14-,17?/m0/s1
InChIKeyBDDVOXOMZAQSQH-MBIQTGHCSA-N
XLogP4.31
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione (CID 90683051) is 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CCCN(C(CC(C)C)c3ccc(Br)c(F)c3F)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BDDVOXOMZAQSQH-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H26BrF2N3O2/c1-12(2)9-17(15-6-7-16(22)19(24)18(15)23)26-8-4-5-14(11-26)27-10-13(3)20(28)25-21(27)29/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3,(H,25,28,29)/t14-,17?/m0/s1.
What are the key properties of 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 470.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90683051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).