1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C26H36ClFN4O3Si — CID 156678295

IUPAC1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CCCCO[Si](C)(C)C(C)(C)C)cnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H36ClFN4O3Si/c1-15(2)20-21(32-23-18(24(33)31-25(32)34)13-19(28)22(27)30-23)16(3)17(14-29-20)11-9-10-12-35-36(7,8)26(4,5)6/h13-15H,9-12H2,1-8H3,(H,31,33,34)
InChIKeyLSCKPDLDHRKLGJ-UHFFFAOYSA-N
MW535.14 g/mol
LogP6.04
Rot. Bonds8

About 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 156678295) has the molecular formula C26H36ClFN4O3Si and a molecular weight of 535.14 g/mol. Its IUPAC name is 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID156678295
Molecular FormulaC26H36ClFN4O3Si
Molecular Weight535.14 g/mol
Exact Mass534.22
IUPAC Name1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CCCCO[Si](C)(C)C(C)(C)C)cnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H36ClFN4O3Si/c1-15(2)20-21(32-23-18(24(33)31-25(32)34)13-19(28)22(27)30-23)16(3)17(14-29-20)11-9-10-12-35-36(7,8)26(4,5)6/h13-15H,9-12H2,1-8H3,(H,31,33,34)
InChIKeyLSCKPDLDHRKLGJ-UHFFFAOYSA-N
XLogP6.04
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.14
LogP ≤ 56.04
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-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 156678295) is 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is Cc1c(CCCCO[Si](C)(C)C(C)(C)C)cnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LSCKPDLDHRKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O3Si/c1-15(2)20-21(32-23-18(24(33)31-25(32)34)13-19(28)22(27)30-23)16(3)17(14-29-20)11-9-10-12-35-36(7,8)26(4,5)6/h13-15H,9-12H2,1-8H3,(H,31,33,34).
What are the key properties of 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 535.14 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156678295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).