1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C25H34ClFN4O3Si — CID 174091283

IUPAC1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCc1nccc(CCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C25H34ClFN4O3Si/c1-7-10-19-20(31-22-17(23(32)30-24(31)33)15-18(27)21(26)29-22)16(12-13-28-19)11-8-9-14-34-35(5,6)25(2,3)4/h12-13,15H,7-11,14H2,1-6H3,(H,30,32,33)
InChIKeyGNPSOGNIFKYMKE-UHFFFAOYSA-N
MW521.11 g/mol
LogP5.56
Rot. Bonds9

About 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 174091283) has the molecular formula C25H34ClFN4O3Si and a molecular weight of 521.11 g/mol. Its IUPAC name is 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID174091283
Molecular FormulaC25H34ClFN4O3Si
Molecular Weight521.11 g/mol
Exact Mass520.21
IUPAC Name1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCc1nccc(CCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C25H34ClFN4O3Si/c1-7-10-19-20(31-22-17(23(32)30-24(31)33)15-18(27)21(26)29-22)16(12-13-28-19)11-8-9-14-34-35(5,6)25(2,3)4/h12-13,15H,7-11,14H2,1-6H3,(H,30,32,33)
InChIKeyGNPSOGNIFKYMKE-UHFFFAOYSA-N
XLogP5.56
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 174091283) is 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CCCc1nccc(CCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GNPSOGNIFKYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN4O3Si/c1-7-10-19-20(31-22-17(23(32)30-24(31)33)15-18(27)21(26)29-22)16(12-13-28-19)11-8-9-14-34-35(5,6)25(2,3)4/h12-13,15H,7-11,14H2,1-6H3,(H,30,32,33).
What are the key properties of 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 521.11 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-propyl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 174091283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).