CID 123392950

C17H19BClN2O3 — CID 123392950

IUPAC—
SMILESC=C(O[B]O)c1ccccc1.C=CCc1c(Cl)nc(C)nc1OC
InChIInChI=1S/C9H11ClN2O.C8H8BO2/c1-4-5-7-8(10)11-6(2)12-9(7)13-3;1-7(11-9-10)8-5-3-2-4-6-8/h4H,1,5H2,2-3H3;2-6,10H,1H2
InChIKeyLNQXOOHVQBATEK-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.38
Rot. Bonds6

About CID 123392950

CID 123392950 (PubChem CID 123392950) has the molecular formula C17H19BClN2O3 and a molecular weight of 345.62 g/mol.

Molecular Properties

Compound NameCID 123392950
PubChem CID123392950
Molecular FormulaC17H19BClN2O3
Molecular Weight345.62 g/mol
Exact Mass345.12
IUPAC Name—
SMILESC=C(O[B]O)c1ccccc1.C=CCc1c(Cl)nc(C)nc1OC
InChIInChI=1S/C9H11ClN2O.C8H8BO2/c1-4-5-7-8(10)11-6(2)12-9(7)13-3;1-7(11-9-10)8-5-3-2-4-6-8/h4H,1,5H2,2-3H3;2-6,10H,1H2
InChIKeyLNQXOOHVQBATEK-UHFFFAOYSA-N
XLogP3.38
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-(4-Chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile
CID 101460516
4,6-Dichloro-2-(3-fluoro-4-methoxyphenyl)-5-nonylpyrimidine
CID 19850590
4-Chloro-5-fluoro-6-[(4-methylphenyl)methoxy]-2-(4,4,4-trifluorobutyl)pyrimidine
CID 129197970
5-[(4-Chloro-2-fluorophenyl)methyl]-4-ethyl-6-methoxy-2-methylpyrimidine
CID 142395310
5-[(2-Chloro-3-fluorophenyl)methyl]-4-ethyl-6-methoxy-2-methylpyrimidine
CID 146239728
4-Chloro-2-(1,1-difluoroethyl)-6-phenylmethoxypyrimidine
CID 176296437
4-Chloro-5-(4-fluorophenyl)-2,6-dimethoxypyrimidine
CID 23730814
4,6-Dichloro-2-[2-(difluoromethoxy)phenyl]-5-propan-2-ylpyrimidine
CID 63612518
4,6-Dichloro-2-[2-(difluoromethoxy)phenyl]-5-methylpyrimidine
CID 63613009
4,6-Dichloro-5-ethyl-2-[2-(trifluoromethoxy)phenyl]pyrimidine
CID 63613153

Frequently Asked Questions

What is the IUPAC name of CID 123392950?
The IUPAC name of CID 123392950 (CID 123392950) is not available.
What is the SMILES notation for CID 123392950?
The canonical SMILES for CID 123392950 is C=C(O[B]O)c1ccccc1.C=CCc1c(Cl)nc(C)nc1OC.
What is the InChIKey of CID 123392950?
The InChIKey is LNQXOOHVQBATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O.C8H8BO2/c1-4-5-7-8(10)11-6(2)12-9(7)13-3;1-7(11-9-10)8-5-3-2-4-6-8/h4H,1,5H2,2-3H3;2-6,10H,1H2.
What are the key properties of CID 123392950?
CID 123392950 has a molecular weight of 345.62 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123392950 is sourced from PubChem (CID 123392950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).