CID 145243036

C25H34FN5O4Si- — CID 145243036

IUPAC—
SMILESCOC(=O)N1CC(ON=C2CN(c3ncc(-c4cccc(CO[Si-](C)(C)C(C)(C)C)c4F)cn3)C2)C1
InChIInChI=1S/C25H34FN5O4Si/c1-25(2,3)36(5,6)34-16-17-8-7-9-21(22(17)26)18-10-27-23(28-11-18)30-12-19(13-30)29-35-20-14-31(15-20)24(32)33-4/h7-11,20H,12-16H2,1-6H3/q-1
InChIKeyGYZCCCQRZCFEAJ-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.45
Rot. Bonds7

About CID 145243036

CID 145243036 (PubChem CID 145243036) has the molecular formula C25H34FN5O4Si- and a molecular weight of 515.66 g/mol.

Molecular Properties

Compound NameCID 145243036
PubChem CID145243036
Molecular FormulaC25H34FN5O4Si-
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Name—
SMILESCOC(=O)N1CC(ON=C2CN(c3ncc(-c4cccc(CO[Si-](C)(C)C(C)(C)C)c4F)cn3)C2)C1
InChIInChI=1S/C25H34FN5O4Si/c1-25(2,3)36(5,6)34-16-17-8-7-9-21(22(17)26)18-10-27-23(28-11-18)30-12-19(13-30)29-35-20-14-31(15-20)24(32)33-4/h7-11,20H,12-16H2,1-6H3/q-1
InChIKeyGYZCCCQRZCFEAJ-UHFFFAOYSA-N
XLogP4.45
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562530
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
1-[[1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxypentan-3-one
CID 159098232
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[3-[2-[3-[2-(3-ethylazetidin-1-yl)ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methanol
CID 134591714
[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
CID 172730804
N-(1-benzylazetidin-3-yl)oxy-1-[5-(2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
CID 134584907

Frequently Asked Questions

What is the IUPAC name of CID 145243036?
The IUPAC name of CID 145243036 (CID 145243036) is not available.
What is the SMILES notation for CID 145243036?
The canonical SMILES for CID 145243036 is COC(=O)N1CC(ON=C2CN(c3ncc(-c4cccc(CO[Si-](C)(C)C(C)(C)C)c4F)cn3)C2)C1.
What is the InChIKey of CID 145243036?
The InChIKey is GYZCCCQRZCFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O4Si/c1-25(2,3)36(5,6)34-16-17-8-7-9-21(22(17)26)18-10-27-23(28-11-18)30-12-19(13-30)29-35-20-14-31(15-20)24(32)33-4/h7-11,20H,12-16H2,1-6H3/q-1.
What are the key properties of CID 145243036?
CID 145243036 has a molecular weight of 515.66 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145243036 is sourced from PubChem (CID 145243036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).