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

C24H32ClFN4O4Si — CID 156678397

IUPAC1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C24H32ClFN4O4Si/c1-14(2)18-19(30-21-15(22(31)29-23(30)32)13-16(26)20(25)28-21)17(9-10-27-18)33-11-8-12-34-35(6,7)24(3,4)5/h9-10,13-14H,8,11-12H2,1-7H3,(H,29,31,32)
InChIKeyTXMXHOFITWUFFC-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.18
Rot. Bonds8

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

1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 156678397) has the molecular formula C24H32ClFN4O4Si and a molecular weight of 523.08 g/mol. Its IUPAC name is 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID156678397
Molecular FormulaC24H32ClFN4O4Si
Molecular Weight523.08 g/mol
Exact Mass522.19
IUPAC Name1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nccc(OCCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C24H32ClFN4O4Si/c1-14(2)18-19(30-21-15(22(31)29-23(30)32)13-16(26)20(25)28-21)17(9-10-27-18)33-11-8-12-34-35(6,7)24(3,4)5/h9-10,13-14H,8,11-12H2,1-7H3,(H,29,31,32)
InChIKeyTXMXHOFITWUFFC-UHFFFAOYSA-N
XLogP5.18
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 156678397) is 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1nccc(OCCCO[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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TXMXHOFITWUFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN4O4Si/c1-14(2)18-19(30-21-15(22(31)29-23(30)32)13-16(26)20(25)28-21)17(9-10-27-18)33-11-8-12-34-35(6,7)24(3,4)5/h9-10,13-14H,8,11-12H2,1-7H3,(H,29,31,32).
What are the key properties of 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 523.08 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156678397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).