N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide

C19H25Cl3N4O2SSi — CID 90433143

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)nc2)c(Cl)n1
InChIInChI=1S/C19H25Cl3N4O2SSi/c1-19(2,3)30(5,6)28-10-9-26(12-7-8-13(20)23-11-12)17(27)14-15(21)24-18(29-4)25-16(14)22/h7-8,11H,9-10H2,1-6H3
InChIKeyKLPZNTVQFMFHPH-UHFFFAOYSA-N
MW507.95 g/mol
LogP6.22
Rot. Bonds7

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 90433143) has the molecular formula C19H25Cl3N4O2SSi and a molecular weight of 507.95 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID90433143
Molecular FormulaC19H25Cl3N4O2SSi
Molecular Weight507.95 g/mol
Exact Mass506.05
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)nc2)c(Cl)n1
InChIInChI=1S/C19H25Cl3N4O2SSi/c1-19(2,3)30(5,6)28-10-9-26(12-7-8-13(20)23-11-12)17(27)14-15(21)24-18(29-4)25-16(14)22/h7-8,11H,9-10H2,1-6H3
InChIKeyKLPZNTVQFMFHPH-UHFFFAOYSA-N
XLogP6.22
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.95
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 90433143) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(Cl)c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)nc2)c(Cl)n1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is KLPZNTVQFMFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl3N4O2SSi/c1-19(2,3)30(5,6)28-10-9-26(12-7-8-13(20)23-11-12)17(27)14-15(21)24-18(29-4)25-16(14)22/h7-8,11H,9-10H2,1-6H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 90433143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).